2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate

C12H10F3N3O2 — CID 164616135

IUPAC2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
InChIInChI=1S/C12H10F3N3O2/c1-18-5-3-9(17-18)10-6-8(2-4-16-10)11(19)20-7-12(13,14)15/h2-6H,7H2,1H3
InChIKeyTWBUILDKPBEMOR-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.20
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate

2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (PubChem CID 164616135) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
PubChem CID164616135
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
InChIInChI=1S/C12H10F3N3O2/c1-18-5-3-9(17-18)10-6-8(2-4-16-10)11(19)20-7-12(13,14)15/h2-6H,7H2,1H3
InChIKeyTWBUILDKPBEMOR-UHFFFAOYSA-N
XLogP2.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (CID 164616135) is 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The InChIKey is TWBUILDKPBEMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-5-3-9(17-18)10-6-8(2-4-16-10)11(19)20-7-12(13,14)15/h2-6H,7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate has a molecular weight of 285.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is sourced from PubChem (CID 164616135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).