4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C25H26ClN5O — CID 55963242

IUPAC4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H26ClN5O/c1-18-24(19(2)31(28-18)17-21-6-3-4-7-23(21)26)25(32)30-13-5-12-29(14-15-30)22-10-8-20(16-27)9-11-22/h3-4,6-11H,5,12-15,17H2,1-2H3
InChIKeyYLWXAULPQLJERZ-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.43
Rot. Bonds4

About 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55963242) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55963242
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H26ClN5O/c1-18-24(19(2)31(28-18)17-21-6-3-4-7-23(21)26)25(32)30-13-5-12-29(14-15-30)22-10-8-20(16-27)9-11-22/h3-4,6-11H,5,12-15,17H2,1-2H3
InChIKeyYLWXAULPQLJERZ-UHFFFAOYSA-N
XLogP4.43
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278956
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31363148
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 32903871
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 4297201
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 34580387
[4-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 119517266
(3S)-1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695932
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 112793014
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55963242) is 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is YLWXAULPQLJERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-18-24(19(2)31(28-18)17-21-6-3-4-7-23(21)26)25(32)30-13-5-12-29(14-15-30)22-10-8-20(16-27)9-11-22/h3-4,6-11H,5,12-15,17H2,1-2H3.
What are the key properties of 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 447.97 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55963242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).