(3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one

C12H18N4O — CID 129403382

IUPAC(3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESC=Cn1cc(CN2CCCNC(=O)[C@H]2C)cn1
InChIInChI=1S/C12H18N4O/c1-3-16-9-11(7-14-16)8-15-6-4-5-13-12(17)10(15)2/h3,7,9-10H,1,4-6,8H2,2H3,(H,13,17)/t10-/m1/s1
InChIKeyWPXHLRJPUNBEAS-SNVBAGLBSA-N
MW234.30 g/mol
LogP0.69
Rot. Bonds3

About (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one

(3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 129403382) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID129403382
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name(3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESC=Cn1cc(CN2CCCNC(=O)[C@H]2C)cn1
InChIInChI=1S/C12H18N4O/c1-3-16-9-11(7-14-16)8-15-6-4-5-13-12(17)10(15)2/h3,7,9-10H,1,4-6,8H2,2H3,(H,13,17)/t10-/m1/s1
InChIKeyWPXHLRJPUNBEAS-SNVBAGLBSA-N
XLogP0.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-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

(9aS)-2-[(1-ethenylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95149044
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
(3S)-4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)methyl]-3-methyl-1,4-diazepan-2-one
CID 136586222
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
CID 63258734
4-[(4-cyclohexylphenyl)methyl]-3-methylpiperazin-2-one
CID 166367359
4-[[4-(4-chlorophenyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 74239154
(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 146139687
N-[(1-ethenylpyrazol-4-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 106936939
4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one
CID 126786320
N-[(1-ethenylpyrazol-4-yl)methyl]-3-ethylpentan-3-amine
CID 106936949
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 63595615
N-[(1-ethenylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 106935342

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one (CID 129403382) is (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one is C=Cn1cc(CN2CCCNC(=O)[C@H]2C)cn1.
What is the InChIKey of (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is WPXHLRJPUNBEAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N4O/c1-3-16-9-11(7-14-16)8-15-6-4-5-13-12(17)10(15)2/h3,7,9-10H,1,4-6,8H2,2H3,(H,13,17)/t10-/m1/s1.
What are the key properties of (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(1-ethenylpyrazol-4-yl)methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 129403382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).