2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid

C13H12ClN3O3 — CID 19500163

IUPAC2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(NC(=O)c2ccn(CC(=O)O)n2)cc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-8-2-3-9(6-10(8)14)15-13(20)11-4-5-17(16-11)7-12(18)19/h2-6H,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyFEBPXHCLHPXCAA-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid

2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500163) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500163
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1ccc(NC(=O)c2ccn(CC(=O)O)n2)cc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-8-2-3-9(6-10(8)14)15-13(20)11-4-5-17(16-11)7-12(18)19/h2-6H,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyFEBPXHCLHPXCAA-UHFFFAOYSA-N
XLogP2.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-propylpyrazole-3-carboxamide
CID 35534416
2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500090
2-[3-[(3,5-dimethylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500034
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
2-[3-(pyridin-4-ylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19500075
2-[3-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501958
1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
CID 29097720
3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506486
3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498199
3-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
N-(3,4-dichlorophenyl)-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264492
1-[2-(dimethylamino)ethyl]-N-(3-ethyl-4-methylphenyl)pyrazole-3-carboxamide
CID 136551225

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid (CID 19500163) is 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid is Cc1ccc(NC(=O)c2ccn(CC(=O)O)n2)cc1Cl.
What is the InChIKey of 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is FEBPXHCLHPXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-8-2-3-9(6-10(8)14)15-13(20)11-4-5-17(16-11)7-12(18)19/h2-6H,7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 293.71 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).