2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one

C18H23N7O — CID 138807835

IUPAC2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCCN(c2nnc3ccccn23)CC1)n1cccn1
InChIInChI=1S/C18H23N7O/c1-2-15(25-12-5-8-19-25)17(26)22-9-6-10-23(14-13-22)18-21-20-16-7-3-4-11-24(16)18/h3-5,7-8,11-12,15H,2,6,9-10,13-14H2,1H3
InChIKeySHCWMGAZGPAZOF-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.62
Rot. Bonds4

About 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one

2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 138807835) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID138807835
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCCN(c2nnc3ccccn23)CC1)n1cccn1
InChIInChI=1S/C18H23N7O/c1-2-15(25-12-5-8-19-25)17(26)22-9-6-10-23(14-13-22)18-21-20-16-7-3-4-11-24(16)18/h3-5,7-8,11-12,15H,2,6,9-10,13-14H2,1H3
InChIKeySHCWMGAZGPAZOF-UHFFFAOYSA-N
XLogP1.62
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)-2-pyrazol-1-ylbutan-1-one
CID 70733476
(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
(1-ethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 53203469
(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
3-cyclopentyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 53203453
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
[(2S)-1-methylpyrrolidin-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 138808781
1-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 91838771
(1,5-dimethylpyrazol-3-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]methanone
CID 139598620
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
6-[4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 97151006

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 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) is 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one is CCC(C(=O)N1CCCN(c2nnc3ccccn23)CC1)n1cccn1.
What is the InChIKey of 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is SHCWMGAZGPAZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-2-15(25-12-5-8-19-25)17(26)22-9-6-10-23(14-13-22)18-21-20-16-7-3-4-11-24(16)18/h3-5,7-8,11-12,15H,2,6,9-10,13-14H2,1H3.
What are the key properties of 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one?
2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 353.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 138807835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).