1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one

C18H26N6O2 — CID 162625890

IUPAC1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H26N6O2/c25-17(3-1-8-23-9-2-7-19-23)22-10-4-16-20-18(21-24(16)12-11-22)15-5-13-26-14-6-15/h2,7,9,15H,1,3-6,8,10-14H2
InChIKeyAIMKFIDBKIMQAA-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.23
Rot. Bonds5

About 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one

1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 162625890) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID162625890
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C18H26N6O2/c25-17(3-1-8-23-9-2-7-19-23)22-10-4-16-20-18(21-24(16)12-11-22)15-5-13-26-14-6-15/h2,7,9,15H,1,3-6,8,10-14H2
InChIKeyAIMKFIDBKIMQAA-UHFFFAOYSA-N
XLogP1.23
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one with MolForge

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Related Compounds

8-(Oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519740
1-({4-methyl-5-[1-(1H-pyrazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
CID 72903138
8-(Oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
(1-Fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685311
8-(Oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 171688733
1-(2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)pyrrolidin-2-one
CID 72918776
1-(3-ethoxypropanoyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 72931567
1-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
CID 97410165
1-ethyl-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
CID 132183109
1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
CID 155480811
N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-pyrazol-1-yl)butanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70706729
N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70713374

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one (CID 162625890) is 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1CCc2nc(C3CCOCC3)nn2CC1.
What is the InChIKey of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is AIMKFIDBKIMQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c25-17(3-1-8-23-9-2-7-19-23)22-10-4-16-20-18(21-24(16)12-11-22)15-5-13-26-14-6-15/h2,7,9,15H,1,3-6,8,10-14H2.
What are the key properties of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one?
1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 358.45 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 162625890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).