azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone

C17H20FN3O2 — CID 35326014

IUPACazepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(F)cc2)n1)N1CCCCCC1
InChIInChI=1S/C17H20FN3O2/c18-14-5-7-15(8-6-14)23-13-21-12-9-16(19-21)17(22)20-10-3-1-2-4-11-20/h5-9,12H,1-4,10-11,13H2
InChIKeyDEFDUSLNTIJWTL-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.07
Rot. Bonds4

About azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone

azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 35326014) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID35326014
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nameazepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc(F)cc2)n1)N1CCCCCC1
InChIInChI=1S/C17H20FN3O2/c18-14-5-7-15(8-6-14)23-13-21-12-9-16(19-21)17(22)20-10-3-1-2-4-11-20/h5-9,12H,1-4,10-11,13H2
InChIKeyDEFDUSLNTIJWTL-UHFFFAOYSA-N
XLogP3.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone (CID 35326014) is azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccc(F)cc2)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is DEFDUSLNTIJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-14-5-7-15(8-6-14)23-13-21-12-9-16(19-21)17(22)20-10-3-1-2-4-11-20/h5-9,12H,1-4,10-11,13H2.
What are the key properties of azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone?
azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 317.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 35326014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).