3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid

C7H7F3N2O3 — CID 175565996

IUPAC3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CC(F)C(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O3/c8-3(6(9)10)2-12-5(13)1-4(11-12)7(14)15/h1,3,6,11H,2H2,(H,14,15)
InChIKeyMTCQSUHJIQWNQY-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.48
Rot. Bonds4

About 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid

3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 175565996) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
PubChem CID175565996
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(=O)n(CC(F)C(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O3/c8-3(6(9)10)2-12-5(13)1-4(11-12)7(14)15/h1,3,6,11H,2H2,(H,14,15)
InChIKeyMTCQSUHJIQWNQY-UHFFFAOYSA-N
XLogP0.48
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 59148634
1-(2,3,3-trifluoropropyl)imidazole-4-carboxylic acid
CID 175565997
2-cyclopentyl-3-oxo-1H-pyrazole-5-carboxylic acid
CID 67363791
2-(4-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 45490071
3-oxo-2-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
CID 86705136
propan-2-yl 3-oxo-2-[(2,3,6-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
CID 167213753
2-[4-chloro-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 99988268
2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 166392919
ethyl 3-oxo-2-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-5-carboxylate
CID 166162134
2-amino-2-(2-ethyl-3-oxo-1H-pyrazol-5-yl)acetic acid
CID 83876501
5-(aminomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 133102509
2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 99988258

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid (CID 175565996) is 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(=O)n(CC(F)C(F)F)[nH]1.
What is the InChIKey of 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is MTCQSUHJIQWNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c8-3(6(9)10)2-12-5(13)1-4(11-12)7(14)15/h1,3,6,11H,2H2,(H,14,15).
What are the key properties of 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid?
3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 224.14 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 175565996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).