1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

C20H28N4O — CID 122152031

IUPAC1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCC1CN(Cc2ccccc2)CCN(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C20H28N4O/c1-17-13-23(16-18-6-4-3-5-7-18)10-11-24(14-17)20(25)9-8-19-12-21-22(2)15-19/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3
InChIKeyKOGWDPMZPUZOHH-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.33
Rot. Bonds5

About 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 122152031) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID122152031
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCC1CN(Cc2ccccc2)CCN(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C20H28N4O/c1-17-13-23(16-18-6-4-3-5-7-18)10-11-24(14-17)20(25)9-8-19-12-21-22(2)15-19/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3
InChIKeyKOGWDPMZPUZOHH-UHFFFAOYSA-N
XLogP2.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95344111
3-(1-methylpyrazol-4-yl)-1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 26317752
1-[4-(2-methylpropyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 60528022
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
2-benzyl-8-[3-(1-methylpyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72847524
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 129446266
methyl 1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylate
CID 122152210
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95340534
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
3-(1-methylpyrazol-4-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 131929330
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 72878121

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 122152031) is 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is CC1CN(Cc2ccccc2)CCN(C(=O)CCc2cnn(C)c2)C1.
What is the InChIKey of 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is KOGWDPMZPUZOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-17-13-23(16-18-6-4-3-5-7-18)10-11-24(14-17)20(25)9-8-19-12-21-22(2)15-19/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3.
What are the key properties of 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 122152031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).