1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane

C23H27FN4O — CID 70735039

IUPAC1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(-n2cc(CN3CCCN(C)CC3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C23H27FN4O/c1-26-11-4-12-27(14-13-26)16-19-17-28(21-7-9-22(29-2)10-8-21)25-23(19)18-5-3-6-20(24)15-18/h3,5-10,15,17H,4,11-14,16H2,1-2H3
InChIKeySWHXXPGGNPVFKN-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.82
Rot. Bonds5

About 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane

1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane (PubChem CID 70735039) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane
PubChem CID70735039
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(-n2cc(CN3CCCN(C)CC3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C23H27FN4O/c1-26-11-4-12-27(14-13-26)16-19-17-28(21-7-9-22(29-2)10-8-21)25-23(19)18-5-3-6-20(24)15-18/h3,5-10,15,17H,4,11-14,16H2,1-2H3
InChIKeySWHXXPGGNPVFKN-UHFFFAOYSA-N
XLogP3.82
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane (CID 70735039) is 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane is COc1ccc(-n2cc(CN3CCCN(C)CC3)c(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane?
The InChIKey is SWHXXPGGNPVFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-26-11-4-12-27(14-13-26)16-19-17-28(21-7-9-22(29-2)10-8-21)25-23(19)18-5-3-6-20(24)15-18/h3,5-10,15,17H,4,11-14,16H2,1-2H3.
What are the key properties of 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane?
1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane has a molecular weight of 394.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 70735039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).