1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone

C17H22N4O — CID 78875687

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESCN1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C17H22N4O/c1-19-9-3-10-20(13-12-19)17(22)14-15-4-6-16(7-5-15)21-11-2-8-18-21/h2,4-8,11H,3,9-10,12-14H2,1H3
InChIKeyBNRWMZFBBDNUQR-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.58
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone (PubChem CID 78875687) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
PubChem CID78875687
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
SMILESCN1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C17H22N4O/c1-19-9-3-10-20(13-12-19)17(22)14-15-4-6-16(7-5-15)21-11-2-8-18-21/h2,4-8,11H,3,9-10,12-14H2,1H3
InChIKeyBNRWMZFBBDNUQR-UHFFFAOYSA-N
XLogP1.58
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 51947513
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 124589903
1-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 75467585
5-methyl-1-[2-(4-pyrazol-1-ylphenyl)acetyl]piperidine-3-carboxylic acid
CID 122118594
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 46472618
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 95346883
2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915111
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 95581192
N-phenyl-1-[2-(4-pyrazol-1-ylphenyl)acetyl]piperidine-4-carboxamide
CID 46472669
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone (CID 78875687) is 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone is CN1CCCN(C(=O)Cc2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
The InChIKey is BNRWMZFBBDNUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-19-9-3-10-20(13-12-19)17(22)14-15-4-6-16(7-5-15)21-11-2-8-18-21/h2,4-8,11H,3,9-10,12-14H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone has a molecular weight of 298.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-(4-pyrazol-1-ylphenyl)ethanone is sourced from PubChem (CID 78875687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).