Name: Name:5-amino-4-(2-azepanylidene)-2-phenyl-2,4-dihydro-3h-pyrazol-3-one
Brand: Angene
SKU: AG019H5H
Rating: 90 (10 reviews)

5-amino-4-(2-azepanylidene)-2-phenyl-2,4-dihydro-3h-pyrazol-3-one

CAS No.:

926205-33-6

Catalog Number:

AG019H5H

Molecular Formula:

C15H18N4O

Molecular Weight:

270.3296

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Product Description

Catalog Number:

AG019H5H

Chemical Name:

5-amino-4-(2-azepanylidene)-2-phenyl-2,4-dihydro-3h-pyrazol-3-one

CAS Number:

926205-33-6

Molecular Formula:

C15H18N4O

Molecular Weight:

270.3296

MDL Number:

MFCD06660615

IUPAC Name:

5-amino-2-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-3-one

InChI:

InChI=1S/C15H18N4O/c16-14-13(12-9-5-2-6-10-17-12)15(20)19(18-14)11-7-3-1-4-8-11/h1,3-4,7-8,18H,2,5-6,9-10,16H2

InChI Key:

OUFQRCUCFNMXGS-UHFFFAOYSA-N

SMILES:

Nc1nn(c(c1C1=NCCCCC1)O)c1ccccc1

Properties

Complexity:

449

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

270.148g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

270.336g/mol

Monoisotopic Mass:

270.148g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

70.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.7

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101

Properties