4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C29H27N5O — CID 55720784

IUPAC4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H27N5O/c30-20-23-12-14-26(15-13-23)32-16-7-17-33(19-18-32)29(35)27-22-34(21-24-8-3-1-4-9-24)31-28(27)25-10-5-2-6-11-25/h1-6,8-15,22H,7,16-19,21H2
InChIKeyGDEIUAJODOXUDK-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.82
Rot. Bonds5

About 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720784) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720784
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H27N5O/c30-20-23-12-14-26(15-13-23)32-16-7-17-33(19-18-32)29(35)27-22-34(21-24-8-3-1-4-9-24)31-28(27)25-10-5-2-6-11-25/h1-6,8-15,22H,7,16-19,21H2
InChIKeyGDEIUAJODOXUDK-UHFFFAOYSA-N
XLogP4.82
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31566098
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417240
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperazin-1-yl]propanamide
CID 86953684
(1-benzyl-3-phenylpyrazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576322
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
1-benzyl-N-(4-cyanophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18225401
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25360793

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55720784) is 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is GDEIUAJODOXUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c30-20-23-12-14-26(15-13-23)32-16-7-17-33(19-18-32)29(35)27-22-34(21-24-8-3-1-4-9-24)31-28(27)25-10-5-2-6-11-25/h1-6,8-15,22H,7,16-19,21H2.
What are the key properties of 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 461.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).