4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C23H22ClN5O — CID 55928801

IUPAC4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3ccn(-c4cccc(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C23H22ClN5O/c24-20-3-1-4-21(15-20)29-12-9-22(26-29)23(30)28-11-2-10-27(13-14-28)17-19-7-5-18(16-25)6-8-19/h1,3-9,12,15H,2,10-11,13-14,17H2
InChIKeyKQIDMEBOMPJAMD-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.75
Rot. Bonds4

About 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55928801) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55928801
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3ccn(-c4cccc(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C23H22ClN5O/c24-20-3-1-4-21(15-20)29-12-9-22(26-29)23(30)28-11-2-10-27(13-14-28)17-19-7-5-18(16-25)6-8-19/h1,3-9,12,15H,2,10-11,13-14,17H2
InChIKeyKQIDMEBOMPJAMD-UHFFFAOYSA-N
XLogP3.75
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)pyrazol-3-yl]-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
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4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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[1-(3-chlorophenyl)pyrazol-3-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
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4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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[1-(3-chlorophenyl)pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
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4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 51292540
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55928801) is 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)c3ccn(-c4cccc(Cl)c4)n3)CC2)cc1.
What is the InChIKey of 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is KQIDMEBOMPJAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-20-3-1-4-21(15-20)29-12-9-22(26-29)23(30)28-11-2-10-27(13-14-28)17-19-7-5-18(16-25)6-8-19/h1,3-9,12,15H,2,10-11,13-14,17H2.
What are the key properties of 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 419.92 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55928801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).