1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C8H9F3N2O2 — CID 47002911

IUPAC1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-4(2)13-6(8(9,10)11)5(3-12-13)7(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyCIPPUTFULIROLY-UHFFFAOYSA-N
MW222.17 g/mol
LogP2.18
Rot. Bonds2

About 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 47002911) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID47002911
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(C)n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-4(2)13-6(8(9,10)11)5(3-12-13)7(14)15/h3-4H,1-2H3,(H,14,15)
InChIKeyCIPPUTFULIROLY-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 52.18
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-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 47002911) is 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CIPPUTFULIROLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-4(2)13-6(8(9,10)11)5(3-12-13)7(14)15/h3-4H,1-2H3,(H,14,15).
What are the key properties of 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 222.17 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 47002911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).