2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile

C13H18N4O — CID 153397765

IUPAC2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile
SMILESCC(C)c1cc2n(n1)CC(=O)N(C(C)C#N)CC2
InChIInChI=1S/C13H18N4O/c1-9(2)12-6-11-4-5-16(10(3)7-14)13(18)8-17(11)15-12/h6,9-10H,4-5,8H2,1-3H3
InChIKeyNQVKRXIHXSGDHF-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.30
Rot. Bonds2

About 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile

2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile (PubChem CID 153397765) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile.

Molecular Properties

Compound Name2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile
PubChem CID153397765
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile
SMILESCC(C)c1cc2n(n1)CC(=O)N(C(C)C#N)CC2
InChIInChI=1S/C13H18N4O/c1-9(2)12-6-11-4-5-16(10(3)7-14)13(18)8-17(11)15-12/h6,9-10H,4-5,8H2,1-3H3
InChIKeyNQVKRXIHXSGDHF-UHFFFAOYSA-N
XLogP1.30
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile?
The IUPAC name of 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile (CID 153397765) is 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile.
What is the SMILES notation for 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile?
The canonical SMILES for 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile is CC(C)c1cc2n(n1)CC(=O)N(C(C)C#N)CC2.
What is the InChIKey of 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile?
The InChIKey is NQVKRXIHXSGDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(2)12-6-11-4-5-16(10(3)7-14)13(18)8-17(11)15-12/h6,9-10H,4-5,8H2,1-3H3.
What are the key properties of 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile?
2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile has a molecular weight of 246.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-6-yl)propanenitrile is sourced from PubChem (CID 153397765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).