4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid

C16H18ClN3O3 — CID 119204645

IUPAC4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H18ClN3O3/c1-16(2,7-6-14(21)22)19-15(23)11-9-18-20(10-11)13-5-3-4-12(17)8-13/h3-5,8-10H,6-7H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyXKWHSCRDNJGDSK-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.90
Rot. Bonds6

About 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid

4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119204645) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119204645
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H18ClN3O3/c1-16(2,7-6-14(21)22)19-15(23)11-9-18-20(10-11)13-5-3-4-12(17)8-13/h3-5,8-10H,6-7H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyXKWHSCRDNJGDSK-UHFFFAOYSA-N
XLogP2.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204342
N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 119571092
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-chlorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119599531
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200852
1-(3-chlorophenyl)-N-[(3S)-3-hydroxybutyl]pyrazole-4-carboxamide
CID 95980723
4-methyl-4-[(4-pyrazol-1-ylbenzoyl)amino]pentanoic acid
CID 119203940
4-methyl-4-[[3-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]amino]pentanoic acid
CID 119357520
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)pyrazole-4-carboxamide
CID 110899894
N-tert-butyl-1-[3-(2-chlorophenyl)phenyl]pyrazole-4-carboxamide
CID 11451055
1-(3-chlorophenyl)-N-(2-ethyl-6-methylphenyl)pyrazole-4-carboxamide
CID 60527227
1-(3-chlorophenyl)-N-(2-phenylphenyl)pyrazole-4-carboxamide
CID 52694723
1-(3-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]pyrazole-4-carboxamide
CID 55974960

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 119204645) is 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is XKWHSCRDNJGDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-16(2,7-6-14(21)22)19-15(23)11-9-18-20(10-11)13-5-3-4-12(17)8-13/h3-5,8-10H,6-7H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119204645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).