3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one

C17H22N4O — CID 53014810

IUPAC3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C17H22N4O/c1-13(2)10-17(22)20-8-3-9-21-15(12-20)11-16(19-21)14-4-6-18-7-5-14/h4-7,11,13H,3,8-10,12H2,1-2H3
InChIKeyALKLWPKSLNJRFL-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.72
Rot. Bonds3

About 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one

3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one (PubChem CID 53014810) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one
PubChem CID53014810
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCCn2nc(-c3ccncc3)cc2C1
InChIInChI=1S/C17H22N4O/c1-13(2)10-17(22)20-8-3-9-21-15(12-20)11-16(19-21)14-4-6-18-7-5-14/h4-7,11,13H,3,8-10,12H2,1-2H3
InChIKeyALKLWPKSLNJRFL-UHFFFAOYSA-N
XLogP2.72
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one (CID 53014810) is 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one is CC(C)CC(=O)N1CCCn2nc(-c3ccncc3)cc2C1.
What is the InChIKey of 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one?
The InChIKey is ALKLWPKSLNJRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13(2)10-17(22)20-8-3-9-21-15(12-20)11-16(19-21)14-4-6-18-7-5-14/h4-7,11,13H,3,8-10,12H2,1-2H3.
What are the key properties of 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one?
3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)butan-1-one is sourced from PubChem (CID 53014810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).