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

C12H9F3N2O2 — CID 105423901

IUPAC1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O
InChIInChI=1S/C12H9F3N2O2/c1-17-10(11(18)19)9(6-16-17)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyHKJBZDALZYCHQE-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.80
Rot. Bonds2

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

1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 105423901) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID105423901
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCn1ncc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O
InChIInChI=1S/C12H9F3N2O2/c1-17-10(11(18)19)9(6-16-17)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKeyHKJBZDALZYCHQE-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (CID 105423901) is 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is Cn1ncc(-c2ccc(C(F)(F)F)cc2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is HKJBZDALZYCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-17-10(11(18)19)9(6-16-17)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3,(H,18,19).
What are the key properties of 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 105423901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).