2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid

C15H14ClN3O3 — CID 68960596

IUPAC2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C15H14ClN3O3/c1-3-9(15(21)22)12-8(2)13(19-18-12)17-14(20)10-6-4-5-7-11(10)16/h3-7,9H,1H2,2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyLQYFQBRFYHATCE-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.98
Rot. Bonds5

About 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid

2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid (PubChem CID 68960596) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid.

Molecular Properties

Compound Name2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid
PubChem CID68960596
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C15H14ClN3O3/c1-3-9(15(21)22)12-8(2)13(19-18-12)17-14(20)10-6-4-5-7-11(10)16/h3-7,9H,1H2,2H3,(H,21,22)(H2,17,18,19,20)
InChIKeyLQYFQBRFYHATCE-UHFFFAOYSA-N
XLogP2.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorobenzoyl)amino]-4-methyl-N-propan-2-yl-1H-pyrazole-5-carboxamide
CID 11313245
3-[(2-chlorobenzoyl)amino]-4-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 59773565
3-[(2-chlorobenzoyl)amino]-4-methyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 71127993
2-amino-3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
CID 113433364
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzamide
CID 113231423
3-amino-2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
CID 113433365
4-bromo-3-[(2-chlorobenzoyl)amino]-N-[(1R)-1-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 59773566
N-benzyl-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 11339494
4-bromo-3-[(2-chlorobenzoyl)amino]-N-(1-hydroxy-3-methylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 11293323
4,5-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methoxybenzamide
CID 154805189
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(propylamino)benzamide
CID 104619421
N-(4-bromo-5-methyl-1H-pyrazol-3-yl)-2-chlorobenzamide;N-(2-piperidin-1-ylethyl)formamide
CID 142965353

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid?
The IUPAC name of 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid (CID 68960596) is 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid.
What is the SMILES notation for 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid?
The canonical SMILES for 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid is C=CC(C(=O)O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1C.
What is the InChIKey of 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid?
The InChIKey is LQYFQBRFYHATCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-3-9(15(21)22)12-8(2)13(19-18-12)17-14(20)10-6-4-5-7-11(10)16/h3-7,9H,1H2,2H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid?
2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid has a molecular weight of 319.75 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorobenzoyl)amino]-4-methyl-1H-pyrazol-5-yl]but-3-enoic acid is sourced from PubChem (CID 68960596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).