1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid

C12H9F3N2O2 — CID 82362108

IUPAC1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c1-7-3-2-4-8(5-7)17-10(12(13,14)15)6-9(16-17)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyOZHIKSPDHNLENW-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid

1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 82362108) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID82362108
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCc1cccc(-n2nc(C(=O)O)cc2C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c1-7-3-2-4-8(5-7)17-10(12(13,14)15)6-9(16-17)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyOZHIKSPDHNLENW-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 82362108) is 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid is Cc1cccc(-n2nc(C(=O)O)cc2C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is OZHIKSPDHNLENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-7-3-2-4-8(5-7)17-10(12(13,14)15)6-9(16-17)11(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82362108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).