3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid

C7H7FN2O3 — CID 163977237

IUPAC3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cn[nH]c1CF
InChIInChI=1S/C7H7FN2O3/c8-2-5-4(3-9-10-5)6(11)1-7(12)13/h3H,1-2H2,(H,9,10)(H,12,13)
InChIKeySVFWCFLCFBYAIE-UHFFFAOYSA-N
MW186.14 g/mol
LogP0.54
Rot. Bonds4

About 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid

3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid (PubChem CID 163977237) has the molecular formula C7H7FN2O3 and a molecular weight of 186.14 g/mol. Its IUPAC name is 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid
PubChem CID163977237
Molecular FormulaC7H7FN2O3
Molecular Weight186.14 g/mol
Exact Mass186.04
IUPAC Name3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cn[nH]c1CF
InChIInChI=1S/C7H7FN2O3/c8-2-5-4(3-9-10-5)6(11)1-7(12)13/h3H,1-2H2,(H,9,10)(H,12,13)
InChIKeySVFWCFLCFBYAIE-UHFFFAOYSA-N
XLogP0.54
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-propyl-1H-pyrazole-4-carboxylic acid
CID 6484195
5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid
CID 174737140
3-(3-(trifluoromethyl)-1H-pyrazol-4-yl)propanoic acid
CID 22420286
3-fluoro-3-(5-methyl-1H-pyrazol-4-yl)butanoic acid
CID 83817535
2,2-difluoro-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 165632229
3-amino-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 165656384
3,3-difluoro-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 165669453
2-oxo-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 165693562
5-(2,2,3,3,3-pentafluoropropyl)-1H-pyrazole-4-carboxylic acid
CID 165836649
5-(2-fluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 165975065
5-(3,3,3-trifluoropropyl)-1H-pyrazole-4-carboxylic acid
CID 165977411
3-(3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 23006022

Frequently Asked Questions

What is the IUPAC name of 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid (CID 163977237) is 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid is O=C(O)CC(=O)c1cn[nH]c1CF.
What is the InChIKey of 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid?
The InChIKey is SVFWCFLCFBYAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O3/c8-2-5-4(3-9-10-5)6(11)1-7(12)13/h3H,1-2H2,(H,9,10)(H,12,13).
What are the key properties of 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid?
3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid has a molecular weight of 186.14 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(fluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanoic acid is sourced from PubChem (CID 163977237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).