2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

C13H11ClFN3O3 — CID 19485877

IUPAC2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c1-7(13(20)21)18-11(4-5-16-18)12(19)17-8-2-3-10(15)9(14)6-8/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyZSJANLXXJFQYFW-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.57
Rot. Bonds4

About 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19485877) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19485877
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nccc1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c1-7(13(20)21)18-11(4-5-16-18)12(19)17-8-2-3-10(15)9(14)6-8/h2-7H,1H3,(H,17,19)(H,20,21)
InChIKeyZSJANLXXJFQYFW-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490016
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502903
2-[5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487828
N-(3-chloro-4-fluorophenyl)-5-methylfuran-2-carboxamide
CID 844340
N-(3-chloro-4-fluorophenyl)-4-methylfuran-2-carboxamide
CID 110859335
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487690
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
2-[5-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485905
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
4-chloro-N-(3-chloro-4-hydroxyphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 64787134

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19485877) is 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1nccc1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is ZSJANLXXJFQYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c1-7(13(20)21)18-11(4-5-16-18)12(19)17-8-2-3-10(15)9(14)6-8/h2-7H,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 311.70 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19485877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).