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1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one

C21H22N4O2 — CID 155918911

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn(C)c(=O)c1)CC2
InChIInChI=1S/C21H22N4O2/c1-23-11-8-16(14-19(23)26)21(27)25-12-9-17-18(10-13-25)24(2)22-20(17)15-6-4-3-5-7-15/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyCZHPOYXJXYWTOC-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.03
Rot. Bonds2

About 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one

1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one (PubChem CID 155918911) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
PubChem CID155918911
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn(C)c(=O)c1)CC2
InChIInChI=1S/C21H22N4O2/c1-23-11-8-16(14-19(23)26)21(27)25-12-9-17-18(10-13-25)24(2)22-20(17)15-6-4-3-5-7-15/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyCZHPOYXJXYWTOC-UHFFFAOYSA-N
XLogP2.03
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?
The IUPAC name of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one (CID 155918911) is 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one.
What is the SMILES notation for 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?
The canonical SMILES for 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn(C)c(=O)c1)CC2.
What is the InChIKey of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?
The InChIKey is CZHPOYXJXYWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23-11-8-16(14-19(23)26)21(27)25-12-9-17-18(10-13-25)24(2)22-20(17)15-6-4-3-5-7-15/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?
1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one is sourced from PubChem (CID 155918911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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