1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one

C18H28N6O — CID 134697138

IUPAC1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCCN(CCc2nccn2C)CC1)n1cccn1
InChIInChI=1S/C18H28N6O/c1-3-16(24-11-4-7-20-24)18(25)23-10-5-9-22(14-15-23)12-6-17-19-8-13-21(17)2/h4,7-8,11,13,16H,3,5-6,9-10,12,14-15H2,1-2H3
InChIKeyHBUFKRSIDOAQBG-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.34
Rot. Bonds6

About 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one

1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one (PubChem CID 134697138) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
PubChem CID134697138
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCCN(CCc2nccn2C)CC1)n1cccn1
InChIInChI=1S/C18H28N6O/c1-3-16(24-11-4-7-20-24)18(25)23-10-5-9-22(14-15-23)12-6-17-19-8-13-21(17)2/h4,7-8,11,13,16H,3,5-6,9-10,12,14-15H2,1-2H3
InChIKeyHBUFKRSIDOAQBG-UHFFFAOYSA-N
XLogP1.34
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one with MolForge

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Related Compounds

1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70781977
(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137342045
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70724830
7-[[4-(2-pyrazol-1-ylbutanoyl)-1,4-diazepan-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 134701643
(2R)-1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97130710
2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 138386362
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
(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137338230
formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 154919231

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one (CID 134697138) is 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one is CCC(C(=O)N1CCCN(CCc2nccn2C)CC1)n1cccn1.
What is the InChIKey of 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
The InChIKey is HBUFKRSIDOAQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-3-16(24-11-4-7-20-24)18(25)23-10-5-9-22(14-15-23)12-6-17-19-8-13-21(17)2/h4,7-8,11,13,16H,3,5-6,9-10,12,14-15H2,1-2H3.
What are the key properties of 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one?
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one has a molecular weight of 344.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 134697138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).