2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid

C13H12ClN3O3 — CID 3638999

IUPAC2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid
SMILESCn1nc(-c2ccccc2)c(C(=O)NCC(=O)O)c1Cl
InChIInChI=1S/C13H12ClN3O3/c1-17-12(14)10(13(20)15-7-9(18)19)11(16-17)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyHFMSKRAQEJACDS-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.55
Rot. Bonds4

About 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid

2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid (PubChem CID 3638999) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid
PubChem CID3638999
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid
SMILESCn1nc(-c2ccccc2)c(C(=O)NCC(=O)O)c1Cl
InChIInChI=1S/C13H12ClN3O3/c1-17-12(14)10(13(20)15-7-9(18)19)11(16-17)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,20)(H,18,19)
InChIKeyHFMSKRAQEJACDS-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
CID 2763644
2-{[(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetic acid
CID 3715136
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 3712361
[(5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonyl)-amino]-acetic acid
CID 647138
1-benzyl-5-chloro-3-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 2556991
methyl 2-{[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-2-phenylacetate
CID 3812360
N-[2-(benzylamino)-2-oxoethyl]-5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 4421157
5-chloro-1,3-dimethyl-N-{2-[(4-methylbenzyl)amino]-2-oxoethyl}-1H-pyrazole-4-carboxamide
CID 1482920
1-benzyl-5-chloro-N-cycloheptyl-3-methyl-1H-pyrazole-4-carboxamide
CID 4880005
[(5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbonyl)-amino]-acetic acid ethyl ester
CID 646776
5-chloro-N-(4-chlorophenyl)-1-methyl-3-phenyl-1H-pyrazole-4-carboxamide
CID 1476820
5-chloro-N-[2-(4-isopropylanilino)-2-oxoethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 1482919

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid (CID 3638999) is 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid is Cn1nc(-c2ccccc2)c(C(=O)NCC(=O)O)c1Cl.
What is the InChIKey of 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is HFMSKRAQEJACDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-17-12(14)10(13(20)15-7-9(18)19)11(16-17)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid?
2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 293.71 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methyl-3-phenylpyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 3638999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).