6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one

C23H26N6O2 — CID 160980101

IUPAC6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one
SMILESCN1C(=O)C(CC(=O)c2ncn(Cc3ccccc3)n2)CCCn2nc(C3CC3)cc21
InChIInChI=1S/C23H26N6O2/c1-27-21-13-19(17-9-10-17)25-29(21)11-5-8-18(23(27)31)12-20(30)22-24-15-28(26-22)14-16-6-3-2-4-7-16/h2-4,6-7,13,15,17-18H,5,8-12,14H2,1H3
InChIKeySZKATHAYNRABDZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.05
Rot. Bonds6

About 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one

6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one (PubChem CID 160980101) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one.

Molecular Properties

Compound Name6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one
PubChem CID160980101
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one
SMILESCN1C(=O)C(CC(=O)c2ncn(Cc3ccccc3)n2)CCCn2nc(C3CC3)cc21
InChIInChI=1S/C23H26N6O2/c1-27-21-13-19(17-9-10-17)25-29(21)11-5-8-18(23(27)31)12-20(30)22-24-15-28(26-22)14-16-6-3-2-4-7-16/h2-4,6-7,13,15,17-18H,5,8-12,14H2,1H3
InChIKeySZKATHAYNRABDZ-UHFFFAOYSA-N
XLogP3.05
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one with MolForge

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Related Compounds

3-[(6S)-6-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-2-yl]azetidine-1-carboxylic acid
CID 175813156
1-benzyl-1,2,4-triazole-3-carboxamide;2-(2,2-difluorocyclopropyl)-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225512
1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225698
bis(1-benzyl-N-[(6S)-2-(1-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide);methane
CID 157377602
N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 155479890
1-benzyl-N-[2-(2-ethoxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;buta-1,3-diene
CID 145225470
1-benzyl-N-[(3R)-5-methyl-4-oxo-7-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952003
1-benzyl-N-[(3R)-8-[cyclopentyl(methyl)amino]-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168951838
1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 155480480
2-cyclopropyl-4-methyl-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-ol
CID 145225270
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155678119

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one?
The IUPAC name of 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one (CID 160980101) is 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one.
What is the SMILES notation for 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one?
The canonical SMILES for 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one is CN1C(=O)C(CC(=O)c2ncn(Cc3ccccc3)n2)CCCn2nc(C3CC3)cc21.
What is the InChIKey of 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one?
The InChIKey is SZKATHAYNRABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-27-21-13-19(17-9-10-17)25-29(21)11-5-8-18(23(27)31)12-20(30)22-24-15-28(26-22)14-16-6-3-2-4-7-16/h2-4,6-7,13,15,17-18H,5,8-12,14H2,1H3.
What are the key properties of 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one?
6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one has a molecular weight of 418.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzyl-1,2,4-triazol-3-yl)-2-oxoethyl]-2-cyclopropyl-4-methyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one is sourced from PubChem (CID 160980101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).