3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid

C14H14ClN3O3 — CID 19490113

IUPAC3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(NC(=O)c2ccnn2CCC(=O)O)cc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-9-2-3-10(8-11(9)15)17-14(21)12-4-6-16-18(12)7-5-13(19)20/h2-4,6,8H,5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyMIDGVLODYUQDAO-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.57
Rot. Bonds5

About 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid

3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19490113) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19490113
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(NC(=O)c2ccnn2CCC(=O)O)cc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-9-2-3-10(8-11(9)15)17-14(21)12-4-6-16-18(12)7-5-13(19)20/h2-4,6,8H,5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyMIDGVLODYUQDAO-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490016
3-[5-[[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491840
3-[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491929
3-[5-[(4-methyl-2-pyridinyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19489957
N-(3-chloro-4-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110859280
2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498199
3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491990
3-[5-[2-[(1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491969
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
3-[5-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490170
N-phenyl-2-propylpyrazole-3-carboxamide
CID 39891941

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19490113) is 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid is Cc1ccc(NC(=O)c2ccnn2CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is MIDGVLODYUQDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-9-2-3-10(8-11(9)15)17-14(21)12-4-6-16-18(12)7-5-13(19)20/h2-4,6,8H,5,7H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19490113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).