5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

C17H12F3N3O3 — CID 67315190

IUPAC5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccncc2)nn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O3/c1-10-14(16(24)25)15(11-5-7-21-8-6-11)22-23(10)12-3-2-4-13(9-12)26-17(18,19)20/h2-9H,1H3,(H,24,25)
InChIKeyXMUQDSWIDJRBFH-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.84
Rot. Bonds4

About 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid

5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 67315190) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID67315190
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccncc2)nn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F3N3O3/c1-10-14(16(24)25)15(11-5-7-21-8-6-11)22-23(10)12-3-2-4-13(9-12)26-17(18,19)20/h2-9H,1H3,(H,24,25)
InChIKeyXMUQDSWIDJRBFH-UHFFFAOYSA-N
XLogP3.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 67315190) is 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(-c2ccncc2)nn1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is XMUQDSWIDJRBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-10-14(16(24)25)15(11-5-7-21-8-6-11)22-23(10)12-3-2-4-13(9-12)26-17(18,19)20/h2-9H,1H3,(H,24,25).
What are the key properties of 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 363.30 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 67315190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).