4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

C18H24N4O — CID 26336928

IUPAC4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCN(Cc3cnn(C)c3)CCC2=O)cc1
InChIInChI=1S/C18H24N4O/c1-15-3-5-16(6-4-15)14-22-10-9-21(8-7-18(22)23)13-17-11-19-20(2)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyDRTOEFGECGYNLT-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.96
Rot. Bonds4

About 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one

4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 26336928) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID26336928
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCN(Cc3cnn(C)c3)CCC2=O)cc1
InChIInChI=1S/C18H24N4O/c1-15-3-5-16(6-4-15)14-22-10-9-21(8-7-18(22)23)13-17-11-19-20(2)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyDRTOEFGECGYNLT-UHFFFAOYSA-N
XLogP1.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239
4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
CID 53409912
1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
CID 24733242
2-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98895009
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95555143
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24733018
8-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493832
N-[(1-methylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 43231929

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one (CID 26336928) is 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is Cc1ccc(CN2CCN(Cc3cnn(C)c3)CCC2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is DRTOEFGECGYNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-15-3-5-16(6-4-15)14-22-10-9-21(8-7-18(22)23)13-17-11-19-20(2)12-17/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one?
4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 312.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26336928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).