2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid

C15H16ClN3O3 — CID 119223906

IUPAC2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-3-13(15(21)22)18-14(20)12-8-17-19(9(12)2)11-6-4-5-10(16)7-11/h4-8,13H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyNZBCIUJXIKKQSB-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.43
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid

2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 119223906) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
PubChem CID119223906
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-3-13(15(21)22)18-14(20)12-8-17-19(9(12)2)11-6-4-5-10(16)7-11/h4-8,13H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyNZBCIUJXIKKQSB-UHFFFAOYSA-N
XLogP2.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.43
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
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
CID 134561020
1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
(2R)-2-[[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119244369
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119209354
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
CID 86835858
N-butan-2-yl-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46671572
4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204342
1-(3-chlorophenyl)-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134059030
3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 119212172
1-(3-chlorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazole-4-carboxamide
CID 46412300

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid (CID 119223906) is 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid is CCC(NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is NZBCIUJXIKKQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-13(15(21)22)18-14(20)12-8-17-19(9(12)2)11-6-4-5-10(16)7-11/h4-8,13H,3H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid?
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119223906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).