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

C13H12F3N3O2 — CID 25312759

IUPAC5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3O2/c1-7(2)11-9(12(20)21)6-18-19(11)10-4-3-8(5-17-10)13(14,15)16/h3-7H,1-2H3,(H,20,21)
InChIKeyISKOPZKUFDFACS-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.11
Rot. Bonds3

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

5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 25312759) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
PubChem CID25312759
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H12F3N3O2/c1-7(2)11-9(12(20)21)6-18-19(11)10-4-3-8(5-17-10)13(14,15)16/h3-7H,1-2H3,(H,20,21)
InChIKeyISKOPZKUFDFACS-UHFFFAOYSA-N
XLogP3.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid (CID 25312759) is 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid is CC(C)c1c(C(=O)O)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
The InChIKey is ISKOPZKUFDFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7(2)11-9(12(20)21)6-18-19(11)10-4-3-8(5-17-10)13(14,15)16/h3-7H,1-2H3,(H,20,21).
What are the key properties of 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid?
5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 25312759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).