1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C14H13F3N2O2 — CID 61264904

IUPAC1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N2O2/c1-8(2)19-7-11(13(20)21)12(18-19)9-4-3-5-10(6-9)14(15,16)17/h3-8H,1-2H3,(H,20,21)
InChIKeyIIRGTJPAIKKYKD-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.85
Rot. Bonds3

About 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 61264904) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID61264904
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N2O2/c1-8(2)19-7-11(13(20)21)12(18-19)9-4-3-5-10(6-9)14(15,16)17/h3-8H,1-2H3,(H,20,21)
InChIKeyIIRGTJPAIKKYKD-UHFFFAOYSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 61264904) is 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CC(C)n1cc(C(=O)O)c(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is IIRGTJPAIKKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(2)19-7-11(13(20)21)12(18-19)9-4-3-5-10(6-9)14(15,16)17/h3-8H,1-2H3,(H,20,21).
What are the key properties of 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 61264904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).