3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid

C12H10F2N2O2 — CID 82119595

IUPAC3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C12H10F2N2O2/c13-9-3-1-7(5-10(9)14)11-6-8(15-16-11)2-4-12(17)18/h1,3,5-6H,2,4H2,(H,15,16)(H,17,18)
InChIKeyMXWGMCRNDRJGHB-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.37
Rot. Bonds4

About 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid

3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid (PubChem CID 82119595) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid
PubChem CID82119595
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C12H10F2N2O2/c13-9-3-1-7(5-10(9)14)11-6-8(15-16-11)2-4-12(17)18/h1,3,5-6H,2,4H2,(H,15,16)(H,17,18)
InChIKeyMXWGMCRNDRJGHB-UHFFFAOYSA-N
XLogP2.37
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
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CID 940540
Tryptazan, (S)-
CID 3246003
3-(2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
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3-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]propanoic acid
CID 82123972
Tryptazan
CID 95318
5-(3-Fluorobenzyl)-1H-pyrazole-3-carboxylic acid
CID 11557600
(4-(4-(5-trifluoromethyl-1H-pyrazol-3-yl)phenyl)cyclohexyl)acetic acid
CID 25125452
3-(1H-indazol-3-yl)propanoic acid
CID 420285
3-(3-phenyl-1H-pyrazol-5-yl)propan-1-ol
CID 2805406
5-(3-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 56771551
4-(4-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 70685564

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid (CID 82119595) is 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid is O=C(O)CCc1cc(-c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is MXWGMCRNDRJGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-9-3-1-7(5-10(9)14)11-6-8(15-16-11)2-4-12(17)18/h1,3,5-6H,2,4H2,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid?
3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 252.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 82119595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).