4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

C10H7F3N4O2 — CID 130298536

IUPAC4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)F)cc1-c1ncccn1
InChIInChI=1S/C10H7F3N4O2/c11-10(12,13)5-17-4-6(7(16-17)9(18)19)8-14-2-1-3-15-8/h1-4H,5H2,(H,18,19)
InChIKeyMELLEMUQTAVYHA-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.60
Rot. Bonds3

About 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 130298536) has the molecular formula C10H7F3N4O2 and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
PubChem CID130298536
Molecular FormulaC10H7F3N4O2
Molecular Weight272.19 g/mol
Exact Mass272.05
IUPAC Name4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(F)(F)F)cc1-c1ncccn1
InChIInChI=1S/C10H7F3N4O2/c11-10(12,13)5-17-4-6(7(16-17)9(18)19)8-14-2-1-3-15-8/h1-4H,5H2,(H,18,19)
InChIKeyMELLEMUQTAVYHA-UHFFFAOYSA-N
XLogP1.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (CID 130298536) is 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(CC(F)(F)F)cc1-c1ncccn1.
What is the InChIKey of 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is MELLEMUQTAVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2/c11-10(12,13)5-17-4-6(7(16-17)9(18)19)8-14-2-1-3-15-8/h1-4H,5H2,(H,18,19).
What are the key properties of 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid has a molecular weight of 272.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 130298536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).