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

C13H11ClFN3O3 — CID 19490016

IUPAC3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c14-9-7-8(1-2-10(9)15)17-13(21)11-3-5-16-18(11)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,17,21)(H,19,20)
InChIKeyPROYPXWYXCXIJU-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.40
Rot. Bonds5

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

3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19490016) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19490016
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nccc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c14-9-7-8(1-2-10(9)15)17-13(21)11-3-5-16-18(11)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,17,21)(H,19,20)
InChIKeyPROYPXWYXCXIJU-UHFFFAOYSA-N
XLogP2.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490113
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
3-[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491929
3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506486
2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485877
3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490129
3-[5-[(4-methyl-2-pyridinyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19489957
2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332
3-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491822
3-[5-[(2-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490105

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19490016) is 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1nccc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is PROYPXWYXCXIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-9-7-8(1-2-10(9)15)17-13(21)11-3-5-16-18(11)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,17,21)(H,19,20).
What are the key properties of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 311.70 g/mol, XLogP of 2.40, 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-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19490016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).