2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid

C12H9F2N3O3 — CID 19500090

IUPAC2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2N3O3/c13-8-2-1-7(5-9(8)14)15-12(20)10-3-4-17(16-10)6-11(18)19/h1-5H,6H2,(H,15,20)(H,18,19)
InChIKeyKCZBSOXCVBOMHZ-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.50
Rot. Bonds4

About 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid

2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500090) has the molecular formula C12H9F2N3O3 and a molecular weight of 281.22 g/mol. Its IUPAC name is 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500090
Molecular FormulaC12H9F2N3O3
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2N3O3/c13-8-2-1-7(5-9(8)14)15-12(20)10-3-4-17(16-10)6-11(18)19/h1-5H,6H2,(H,15,20)(H,18,19)
InChIKeyKCZBSOXCVBOMHZ-UHFFFAOYSA-N
XLogP1.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500163
2-[3-(pyridin-4-ylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19500075
2-[3-[(3,5-dimethylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500034
3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506486
N-(3,4-difluorophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 4867261
2-[3-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501958
1-[2-(3-fluoroanilino)-2-oxoethyl]-N-(3-fluorophenyl)pyrazole-3-carboxamide
CID 29098002
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
3-N,5-N-bis(3,4-difluorophenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097127
2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501934
N-(3-fluoro-4-methylphenyl)-1-[(2-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 4865744

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid (CID 19500090) is 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(C(=O)Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is KCZBSOXCVBOMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O3/c13-8-2-1-7(5-9(8)14)15-12(20)10-3-4-17(16-10)6-11(18)19/h1-5H,6H2,(H,15,20)(H,18,19).
What are the key properties of 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 281.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-difluorophenyl)carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).