azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone

C18H22FN3O2 — CID 45283982

IUPACazepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCCCCC1
InChIInChI=1S/C18H22FN3O2/c1-2-24-16-13-22(15-9-7-14(19)8-10-15)20-17(16)18(23)21-11-5-3-4-6-12-21/h7-10,13H,2-6,11-12H2,1H3
InChIKeyKJKSFAKLKAESKM-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.43
Rot. Bonds4

About azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone

azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 45283982) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID45283982
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nameazepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCCCCC1
InChIInChI=1S/C18H22FN3O2/c1-2-24-16-13-22(15-9-7-14(19)8-10-15)20-17(16)18(23)21-11-5-3-4-6-12-21/h7-10,13H,2-6,11-12H2,1H3
InChIKeyKJKSFAKLKAESKM-UHFFFAOYSA-N
XLogP3.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone (CID 45283982) is azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone is CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is KJKSFAKLKAESKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-24-16-13-22(15-9-7-14(19)8-10-15)20-17(16)18(23)21-11-5-3-4-6-12-21/h7-10,13H,2-6,11-12H2,1H3.
What are the key properties of azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone?
azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-ethoxy-1-(4-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 45283982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).