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

C12H9F3N2O3 — CID 10660835

IUPAC5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O3/c1-7-10(11(18)19)6-16-17(7)8-2-4-9(5-3-8)20-12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyRDCSDRIEECLOOQ-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.78
Rot. Bonds3

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

5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 10660835) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID10660835
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O3/c1-7-10(11(18)19)6-16-17(7)8-2-4-9(5-3-8)20-12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyRDCSDRIEECLOOQ-UHFFFAOYSA-N
XLogP2.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 10660835) is 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is RDCSDRIEECLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-7-10(11(18)19)6-16-17(7)8-2-4-9(5-3-8)20-12(13,14)15/h2-6H,1H3,(H,18,19).
What are the key properties of 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10660835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).