4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile

C26H28ClN5O — CID 55840677

IUPAC4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c2C)cc1Cl
InChIInChI=1S/C26H28ClN5O/c1-18-5-8-23(15-25(18)27)32-20(3)24(19(2)29-32)16-26(33)31-12-4-11-30(13-14-31)22-9-6-21(17-28)7-10-22/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyXINQUNFANRDJNC-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.60
Rot. Bonds4

About 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55840677) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55840677
Molecular FormulaC26H28ClN5O
Molecular Weight462.00 g/mol
Exact Mass461.20
IUPAC Name4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1ccc(-n2nc(C)c(CC(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c2C)cc1Cl
InChIInChI=1S/C26H28ClN5O/c1-18-5-8-23(15-25(18)27)32-20(3)24(19(2)29-32)16-26(33)31-12-4-11-30(13-14-31)22-9-6-21(17-28)7-10-22/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyXINQUNFANRDJNC-UHFFFAOYSA-N
XLogP4.60
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56550904
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87030135
2-[4-[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55791283
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56535840
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-cyanocyclopentyl)acetamide
CID 87017591
2-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 46390763
4-[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55963242
1-(3-anilinopyrrolidin-1-yl)-2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 56502803
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715919
4-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715809

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile (CID 55840677) is 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile is Cc1ccc(-n2nc(C)c(CC(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c2C)cc1Cl.
What is the InChIKey of 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is XINQUNFANRDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O/c1-18-5-8-23(15-25(18)27)32-20(3)24(19(2)29-32)16-26(33)31-12-4-11-30(13-14-31)22-9-6-21(17-28)7-10-22/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 462.00 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55840677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).