4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid

C17H20ClN3O3 — CID 119204342

IUPAC4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)NC(C)(C)CCC(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C17H20ClN3O3/c1-11-14(16(24)20-17(2,3)8-7-15(22)23)10-19-21(11)13-6-4-5-12(18)9-13/h4-6,9-10H,7-8H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyGDDZSQNZEWZTLG-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.21
Rot. Bonds6

About 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid

4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119204342) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119204342
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)NC(C)(C)CCC(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C17H20ClN3O3/c1-11-14(16(24)20-17(2,3)8-7-15(22)23)10-19-21(11)13-6-4-5-12(18)9-13/h4-6,9-10H,7-8H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyGDDZSQNZEWZTLG-UHFFFAOYSA-N
XLogP3.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
CID 119199529
4-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204645
5-methyl-N-(2-methylbutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 46554811
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119598750
1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
CID 86835858
4-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 62044139
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
4-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 62041969
1-(3-chlorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazole-4-carboxamide
CID 46412300
1-(3-chlorophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451648

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 119204342) is 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid is Cc1c(C(=O)NC(C)(C)CCC(=O)O)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is GDDZSQNZEWZTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11-14(16(24)20-17(2,3)8-7-15(22)23)10-19-21(11)13-6-4-5-12(18)9-13/h4-6,9-10H,7-8H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid?
4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 349.82 g/mol, XLogP of 3.21, 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)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119204342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).