2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone

C20H24N6O — CID 154565150

IUPAC2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
SMILESCc1cc(N)n(CC(=O)N2CCc3nn(C)c(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C20H24N6O/c1-14-12-18(21)26(22-14)13-19(27)25-10-8-16-17(9-11-25)23-24(2)20(16)15-6-4-3-5-7-15/h3-7,12H,8-11,13,21H2,1-2H3
InChIKeyJNRZWYKBBZDMJR-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.80
Rot. Bonds3

About 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone

2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone (PubChem CID 154565150) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
PubChem CID154565150
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
SMILESCc1cc(N)n(CC(=O)N2CCc3nn(C)c(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C20H24N6O/c1-14-12-18(21)26(22-14)13-19(27)25-10-8-16-17(9-11-25)23-24(2)20(16)15-6-4-3-5-7-15/h3-7,12H,8-11,13,21H2,1-2H3
InChIKeyJNRZWYKBBZDMJR-UHFFFAOYSA-N
XLogP1.80
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
The IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone (CID 154565150) is 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone.
What is the SMILES notation for 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
The canonical SMILES for 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone is Cc1cc(N)n(CC(=O)N2CCc3nn(C)c(-c4ccccc4)c3CC2)n1.
What is the InChIKey of 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
The InChIKey is JNRZWYKBBZDMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-14-12-18(21)26(22-14)13-19(27)25-10-8-16-17(9-11-25)23-24(2)20(16)15-6-4-3-5-7-15/h3-7,12H,8-11,13,21H2,1-2H3.
What are the key properties of 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone has a molecular weight of 364.45 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone is sourced from PubChem (CID 154565150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).