Name: Name:1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, methyl ester
Brand: Angene
SKU: AG01A7L4
Rating: 90 (10 reviews)

1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, methyl ester

CAS No.:

152307-84-1

Catalog Number:

AG01A7L4

Molecular Formula:

C9H14N2O2

Molecular Weight:

182.2197

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Product Description

Catalog Number:

AG01A7L4

Chemical Name:

1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, methyl ester

CAS Number:

152307-84-1

Molecular Formula:

C9H14N2O2

Molecular Weight:

182.2197

IUPAC Name:

methyl 5-tert-butyl-1H-pyrazole-3-carboxylate

InChI:

InChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(10-11-7)8(12)13-4/h5H,1-4H3,(H,10,11)

InChI Key:

ITVYLUILHAMHAN-UHFFFAOYSA-N

SMILES:

COC(=O)c1[nH]nc(c1)C(C)(C)C

Properties

Complexity:

198

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

182.106g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

182.223g/mol

Monoisotopic Mass:

182.106g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

55A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.1

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