1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

C11H7ClF3N3O — CID 171785766

IUPAC1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(Cc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O/c12-10(19)8-6-18(17-9(8)11(13,14)15)5-7-3-1-2-4-16-7/h1-4,6H,5H2
InChIKeyITYPIOACHPVCJC-UHFFFAOYSA-N
MW289.64 g/mol
LogP2.72
Rot. Bonds3

About 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride

1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (PubChem CID 171785766) has the molecular formula C11H7ClF3N3O and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
PubChem CID171785766
Molecular FormulaC11H7ClF3N3O
Molecular Weight289.64 g/mol
Exact Mass289.02
IUPAC Name1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
SMILESO=C(Cl)c1cn(Cc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O/c12-10(19)8-6-18(17-9(8)11(13,14)15)5-7-3-1-2-4-16-7/h1-4,6H,5H2
InChIKeyITYPIOACHPVCJC-UHFFFAOYSA-N
XLogP2.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The IUPAC name of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride (CID 171785766) is 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is O=C(Cl)c1cn(Cc2ccccn2)nc1C(F)(F)F.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
The InChIKey is ITYPIOACHPVCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O/c12-10(19)8-6-18(17-9(8)11(13,14)15)5-7-3-1-2-4-16-7/h1-4,6H,5H2.
What are the key properties of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride?
1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride has a molecular weight of 289.64 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 171785766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).