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

C13H11ClFN3O3 — CID 19506486

IUPAC3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3O3/c14-9-7-8(1-2-10(9)15)16-13(21)11-3-5-18(17-11)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,16,21)(H,19,20)
InChIKeyUHKYLMGAGSBEIE-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.40
Rot. Bonds5

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

3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19506486) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19506486
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3O3/c14-9-7-8(1-2-10(9)15)16-13(21)11-3-5-18(17-11)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,16,21)(H,19,20)
InChIKeyUHKYLMGAGSBEIE-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-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
N-(3-chloro-4-fluorophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 46339411
2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500090
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490016
3-[3-[(4-acetylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506493
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618
3-[3-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506479
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
3-[3-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506642
N-(3-chloro-4-methylphenyl)-1-propylpyrazole-3-carboxamide
CID 35534416
2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500163
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19506486) is 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1ccc(C(=O)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is UHKYLMGAGSBEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-9-7-8(1-2-10(9)15)16-13(21)11-3-5-18(17-11)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,16,21)(H,19,20).
What are the key properties of 3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[(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-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19506486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).