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

C12H11F2N3O2 — CID 164625101

IUPAC2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCC(F)F)ccn2)n1
InChIInChI=1S/C12H11F2N3O2/c1-17-5-3-9(16-17)10-6-8(2-4-15-10)12(18)19-7-11(13)14/h2-6,11H,7H2,1H3
InChIKeyNLBAREDHSCLFQR-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.90
Rot. Bonds4

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

2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (PubChem CID 164625101) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
PubChem CID164625101
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCC(F)F)ccn2)n1
InChIInChI=1S/C12H11F2N3O2/c1-17-5-3-9(16-17)10-6-8(2-4-15-10)12(18)19-7-11(13)14/h2-6,11H,7H2,1H3
InChIKeyNLBAREDHSCLFQR-UHFFFAOYSA-N
XLogP1.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The IUPAC name of 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (CID 164625101) is 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is Cn1ccc(-c2cc(C(=O)OCC(F)F)ccn2)n1.
What is the InChIKey of 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The InChIKey is NLBAREDHSCLFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-17-5-3-9(16-17)10-6-8(2-4-15-10)12(18)19-7-11(13)14/h2-6,11H,7H2,1H3.
What are the key properties of 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is sourced from PubChem (CID 164625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).