(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone

C21H24N6O — CID 50976050

IUPAC(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone
SMILESO=C(c1cc2n(n1)CCCN(Cc1ccccc1)C2)N1CC(n2cccn2)C1
InChIInChI=1S/C21H24N6O/c28-21(25-15-19(16-25)26-10-4-8-22-26)20-12-18-14-24(9-5-11-27(18)23-20)13-17-6-2-1-3-7-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2
InChIKeyVNHBWJAVGFIPMS-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.18
Rot. Bonds4

About (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone

(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone (PubChem CID 50976050) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone
PubChem CID50976050
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone
SMILESO=C(c1cc2n(n1)CCCN(Cc1ccccc1)C2)N1CC(n2cccn2)C1
InChIInChI=1S/C21H24N6O/c28-21(25-15-19(16-25)26-10-4-8-22-26)20-12-18-14-24(9-5-11-27(18)23-20)13-17-6-2-1-3-7-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2
InChIKeyVNHBWJAVGFIPMS-UHFFFAOYSA-N
XLogP2.18
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 95141808
4-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl)-1-methylpiperazin-2-one
CID 56720323
5-benzyl-N-pyrrolidin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 56712060
5-benzyl-N-(1-ethyl-5-oxopyrrolidin-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50983965
5-benzyl-2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 122663123
methyl (2S,4R)-1-(5-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 50972197
(1-benzylpyrrol-2-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158674
1-(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 167766339
5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50981218
N-(1-benzylpyrrolidin-3-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)acetamide
CID 56781183
2-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 126900257
[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50962354

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone?
The IUPAC name of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone (CID 50976050) is (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone?
The canonical SMILES for (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone is O=C(c1cc2n(n1)CCCN(Cc1ccccc1)C2)N1CC(n2cccn2)C1.
What is the InChIKey of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone?
The InChIKey is VNHBWJAVGFIPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c28-21(25-15-19(16-25)26-10-4-8-22-26)20-12-18-14-24(9-5-11-27(18)23-20)13-17-6-2-1-3-7-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2.
What are the key properties of (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone?
(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone has a molecular weight of 376.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-(3-pyrazol-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 50976050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).