[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone

C23H25ClN4O — CID 91887618

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1C
InChIInChI=1S/C23H25ClN4O/c1-16-4-5-19(14-17(16)2)23(29)28-11-3-10-27(12-13-28)22-15-21(25-26-22)18-6-8-20(24)9-7-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,26)
InChIKeyPDHKLDGECKFQLR-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.70
Rot. Bonds3

About [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 91887618) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
PubChem CID91887618
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1C
InChIInChI=1S/C23H25ClN4O/c1-16-4-5-19(14-17(16)2)23(29)28-11-3-10-27(12-13-28)22-15-21(25-26-22)18-6-8-20(24)9-7-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,26)
InChIKeyPDHKLDGECKFQLR-UHFFFAOYSA-N
XLogP4.70
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone (CID 91887618) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1C.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is PDHKLDGECKFQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-16-4-5-19(14-17(16)2)23(29)28-11-3-10-27(12-13-28)22-15-21(25-26-22)18-6-8-20(24)9-7-18/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,26).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 408.93 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 91887618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).