Home Carboxys 1-(pentan-3-yl)-1H-pyrazole-3-carboxylic acid

1-(pentan-3-yl)-1H-pyrazole-3-carboxylic acid

CAS No.:
1306603-93-9
Catalog Number:
AG01AIEM
Molecular Formula:
C9H14N2O2
Molecular Weight:
182.2197
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Product Description
Catalog Number:
AG01AIEM
Chemical Name:
1-(pentan-3-yl)-1H-pyrazole-3-carboxylic acid
CAS Number:
1306603-93-9
Molecular Formula:
C9H14N2O2
Molecular Weight:
182.2197
MDL Number:
MFCD18839035
IUPAC Name:
1-pentan-3-ylpyrazole-3-carboxylic acid
InChI:
InChI=1S/C9H14N2O2/c1-3-7(4-2)11-6-5-8(10-11)9(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChI Key:
JSQWOFVSYCVMTN-UHFFFAOYSA-N
SMILES:
CCC(n1ccc(n1)C(=O)O)CC
Properties
Complexity:
181  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.106g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
182.223g/mol
Monoisotopic Mass:
182.106g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties