[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone

C17H26N4O — CID 50962354

IUPAC[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)=CCN1CCCn2nc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C17H26N4O/c1-14(2)6-11-19-7-5-10-21-15(13-19)12-16(18-21)17(22)20-8-3-4-9-20/h6,12H,3-5,7-11,13H2,1-2H3
InChIKeyWKFMXGXXWIPJLM-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.29
Rot. Bonds3

About [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone

[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50962354) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID50962354
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)=CCN1CCCn2nc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C17H26N4O/c1-14(2)6-11-19-7-5-10-21-15(13-19)12-16(18-21)17(22)20-8-3-4-9-20/h6,12H,3-5,7-11,13H2,1-2H3
InChIKeyWKFMXGXXWIPJLM-UHFFFAOYSA-N
XLogP2.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-1-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50955686
1-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208357
1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208356
[5-(4-aminopyridine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50951583
ethyl (2R)-2-[[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]amino]propanoate
CID 95125537
[5-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-morpholin-4-ylmethanone
CID 50980988
(5-benzyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 95141808
2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
CID 144720889
pyrrolidin-1-yl-(5-quinoxalin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
CID 50962722
[5-[(2R)-1-(2-ethylimidazol-1-yl)propan-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 95131101
1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50985271
1-(5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-1,4-diazepan-5-one
CID 56718033

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone (CID 50962354) is [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone is CC(C)=CCN1CCCn2nc(C(=O)N3CCCC3)cc2C1.
What is the InChIKey of [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WKFMXGXXWIPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-14(2)6-11-19-7-5-10-21-15(13-19)12-16(18-21)17(22)20-8-3-4-9-20/h6,12H,3-5,7-11,13H2,1-2H3.
What are the key properties of [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 302.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50962354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).