2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid

C16H18ClN3O3 — CID 119955102

IUPAC2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H18ClN3O3/c1-3-10(2)20(9-15(21)22)16(23)14-8-13(18-19-14)11-4-6-12(17)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyDQTDADDIEOEBGV-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.06
Rot. Bonds6

About 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid

2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid (PubChem CID 119955102) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
PubChem CID119955102
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H18ClN3O3/c1-3-10(2)20(9-15(21)22)16(23)14-8-13(18-19-14)11-4-6-12(17)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyDQTDADDIEOEBGV-UHFFFAOYSA-N
XLogP3.06
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 119198521
3-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228642
3-(4-chlorophenyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 39947953
(4-chlorophenyl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 12544472
3-(4-chlorophenyl)-N-octadecyl-1H-pyrazole-5-carboxamide
CID 19509334
3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
CID 86936191
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865
2-[butan-2-yl-(6-oxo-1H-pyridine-2-carbonyl)amino]acetic acid
CID 114040065
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-pyrazole-5-carboxamide
CID 112814117
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 131955014
N-(1-aminopropan-2-yl)-3-(4-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119581386

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid (CID 119955102) is 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
The InChIKey is DQTDADDIEOEBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-3-10(2)20(9-15(21)22)16(23)14-8-13(18-19-14)11-4-6-12(17)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid?
2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid has a molecular weight of 335.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 119955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).