1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one

C18H24N4O — CID 70733476

IUPAC1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCCN(c2ccccc2)CC1)n1cccn1
InChIInChI=1S/C18H24N4O/c1-2-17(22-13-6-10-19-22)18(23)21-12-7-11-20(14-15-21)16-8-4-3-5-9-16/h3-6,8-10,13,17H,2,7,11-12,14-15H2,1H3
InChIKeyMJOSJVOULQUVLA-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.57
Rot. Bonds4

About 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one

1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one (PubChem CID 70733476) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
PubChem CID70733476
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCCN(c2ccccc2)CC1)n1cccn1
InChIInChI=1S/C18H24N4O/c1-2-17(22-13-6-10-19-22)18(23)21-12-7-11-20(14-15-21)16-8-4-3-5-9-16/h3-6,8-10,13,17H,2,7,11-12,14-15H2,1H3
InChIKeyMJOSJVOULQUVLA-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 138807835
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97154552
1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70724830
1-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 91838771
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 95131504
4-phenyl-1-[(2R)-2-pyrazol-1-ylbutanoyl]piperidine-4-carbonitrile
CID 97140404
6-[4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 97151006
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one (CID 70733476) is 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one is CCC(C(=O)N1CCCN(c2ccccc2)CC1)n1cccn1.
What is the InChIKey of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one?
The InChIKey is MJOSJVOULQUVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-17(22-13-6-10-19-22)18(23)21-12-7-11-20(14-15-21)16-8-4-3-5-9-16/h3-6,8-10,13,17H,2,7,11-12,14-15H2,1H3.
What are the key properties of 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one?
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 70733476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).