(2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

C17H19F2N3O — CID 110223039

IUPAC(2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C17H19F2N3O/c1-21-11-12(10-20-21)15-8-3-2-4-9-22(15)17(23)16-13(18)6-5-7-14(16)19/h5-7,10-11,15H,2-4,8-9H2,1H3
InChIKeyITBWJRAJPJHROK-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.46
Rot. Bonds2

About (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

(2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (PubChem CID 110223039) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
PubChem CID110223039
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C17H19F2N3O/c1-21-11-12(10-20-21)15-8-3-2-4-9-22(15)17(23)16-13(18)6-5-7-14(16)19/h5-7,10-11,15H,2-4,8-9H2,1H3
InChIKeyITBWJRAJPJHROK-UHFFFAOYSA-N
XLogP3.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (CID 110223039) is (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is Cn1cc(C2CCCCCN2C(=O)c2c(F)cccc2F)cn1.
What is the InChIKey of (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The InChIKey is ITBWJRAJPJHROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-21-11-12(10-20-21)15-8-3-2-4-9-22(15)17(23)16-13(18)6-5-7-14(16)19/h5-7,10-11,15H,2-4,8-9H2,1H3.
What are the key properties of (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
(2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone has a molecular weight of 319.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 110223039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).