1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol

C19H24FN3O — CID 110223515

IUPAC1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
SMILESC=Cn1cc(CN2CCCC(O)(c3ccc(F)cc3)CC2)c(C)n1
InChIInChI=1S/C19H24FN3O/c1-3-23-14-16(15(2)21-23)13-22-11-4-9-19(24,10-12-22)17-5-7-18(20)8-6-17/h3,5-8,14,24H,1,4,9-13H2,2H3
InChIKeyPTZNOQQLVRKPJB-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.30
Rot. Bonds4

About 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol

1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol (PubChem CID 110223515) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol.

Molecular Properties

Compound Name1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
PubChem CID110223515
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
SMILESC=Cn1cc(CN2CCCC(O)(c3ccc(F)cc3)CC2)c(C)n1
InChIInChI=1S/C19H24FN3O/c1-3-23-14-16(15(2)21-23)13-22-11-4-9-19(24,10-12-22)17-5-7-18(20)8-6-17/h3,5-8,14,24H,1,4,9-13H2,2H3
InChIKeyPTZNOQQLVRKPJB-UHFFFAOYSA-N
XLogP3.30
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
The IUPAC name of 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol (CID 110223515) is 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol.
What is the SMILES notation for 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
The canonical SMILES for 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol is C=Cn1cc(CN2CCCC(O)(c3ccc(F)cc3)CC2)c(C)n1.
What is the InChIKey of 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
The InChIKey is PTZNOQQLVRKPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O/c1-3-23-14-16(15(2)21-23)13-22-11-4-9-19(24,10-12-22)17-5-7-18(20)8-6-17/h3,5-8,14,24H,1,4,9-13H2,2H3.
What are the key properties of 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol?
1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol has a molecular weight of 329.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol is sourced from PubChem (CID 110223515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).