2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate

C12H12FN3O2 — CID 164613646

IUPAC2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCCF)ccn2)n1
InChIInChI=1S/C12H12FN3O2/c1-16-6-3-10(15-16)11-8-9(2-5-14-11)12(17)18-7-4-13/h2-3,5-6,8H,4,7H2,1H3
InChIKeyBCMGBWXJNCBZBN-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.61
Rot. Bonds4

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

2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (PubChem CID 164613646) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
PubChem CID164613646
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCn1ccc(-c2cc(C(=O)OCCF)ccn2)n1
InChIInChI=1S/C12H12FN3O2/c1-16-6-3-10(15-16)11-8-9(2-5-14-11)12(17)18-7-4-13/h2-3,5-6,8H,4,7H2,1H3
InChIKeyBCMGBWXJNCBZBN-UHFFFAOYSA-N
XLogP1.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The IUPAC name of 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate (CID 164613646) is 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate.
What is the SMILES notation for 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The canonical SMILES for 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is Cn1ccc(-c2cc(C(=O)OCCF)ccn2)n1.
What is the InChIKey of 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
The InChIKey is BCMGBWXJNCBZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-6-3-10(15-16)11-8-9(2-5-14-11)12(17)18-7-4-13/h2-3,5-6,8H,4,7H2,1H3.
What are the key properties of 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate?
2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate is sourced from PubChem (CID 164613646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).