2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile

C17H20N6O — CID 70780804

IUPAC2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)N1CCCn2nc(CNc3nc(C)ccc3C#N)cc2C1
InChIInChI=1S/C17H20N6O/c1-12-4-5-14(9-18)17(20-12)19-10-15-8-16-11-22(13(2)24)6-3-7-23(16)21-15/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyVOEAUDJRUVCFFJ-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.82
Rot. Bonds3

About 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile

2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile (PubChem CID 70780804) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile
PubChem CID70780804
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)N1CCCn2nc(CNc3nc(C)ccc3C#N)cc2C1
InChIInChI=1S/C17H20N6O/c1-12-4-5-14(9-18)17(20-12)19-10-15-8-16-11-22(13(2)24)6-3-7-23(16)21-15/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20)
InChIKeyVOEAUDJRUVCFFJ-UHFFFAOYSA-N
XLogP1.82
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile (CID 70780804) is 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile is CC(=O)N1CCCn2nc(CNc3nc(C)ccc3C#N)cc2C1.
What is the InChIKey of 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile?
The InChIKey is VOEAUDJRUVCFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-12-4-5-14(9-18)17(20-12)19-10-15-8-16-11-22(13(2)24)6-3-7-23(16)21-15/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile?
2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile has a molecular weight of 324.39 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methylamino]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 70780804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).