(4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

C17H20FN3O — CID 110223036

IUPAC(4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C17H20FN3O/c1-20-12-14(11-19-20)16-5-3-2-4-10-21(16)17(22)13-6-8-15(18)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3
InChIKeyRRAVXYJXUQUGPK-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.32
Rot. Bonds2

About (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

(4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (PubChem CID 110223036) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
PubChem CID110223036
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name(4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc(C2CCCCCN2C(=O)c2ccc(F)cc2)cn1
InChIInChI=1S/C17H20FN3O/c1-20-12-14(11-19-20)16-5-3-2-4-10-21(16)17(22)13-6-8-15(18)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3
InChIKeyRRAVXYJXUQUGPK-UHFFFAOYSA-N
XLogP3.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (CID 110223036) is (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is Cn1cc(C2CCCCCN2C(=O)c2ccc(F)cc2)cn1.
What is the InChIKey of (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The InChIKey is RRAVXYJXUQUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-20-12-14(11-19-20)16-5-3-2-4-10-21(16)17(22)13-6-8-15(18)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3.
What are the key properties of (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
(4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone has a molecular weight of 301.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 110223036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).