4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile

C17H21N3O — CID 135383082

IUPAC4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile
SMILESCC1(C)CCCN2CCC(c3ccc(C#N)cc3)N2C1=O
InChIInChI=1S/C17H21N3O/c1-17(2)9-3-10-19-11-8-15(20(19)16(17)21)14-6-4-13(12-18)5-7-14/h4-7,15H,3,8-11H2,1-2H3
InChIKeyNYPLMFCBARDUKW-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.87
Rot. Bonds1

About 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile

4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile (PubChem CID 135383082) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile
PubChem CID135383082
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile
SMILESCC1(C)CCCN2CCC(c3ccc(C#N)cc3)N2C1=O
InChIInChI=1S/C17H21N3O/c1-17(2)9-3-10-19-11-8-15(20(19)16(17)21)14-6-4-13(12-18)5-7-14/h4-7,15H,3,8-11H2,1-2H3
InChIKeyNYPLMFCBARDUKW-UHFFFAOYSA-N
XLogP2.87
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile?
The IUPAC name of 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile (CID 135383082) is 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile.
What is the SMILES notation for 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile?
The canonical SMILES for 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile is CC1(C)CCCN2CCC(c3ccc(C#N)cc3)N2C1=O.
What is the InChIKey of 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile?
The InChIKey is NYPLMFCBARDUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-17(2)9-3-10-19-11-8-15(20(19)16(17)21)14-6-4-13(12-18)5-7-14/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile?
4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl)benzonitrile is sourced from PubChem (CID 135383082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).