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

C21H24N4O — CID 154571543

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

IUPAC1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one
SMILESCn1nc(-c2ccccc2)c2c1CCN(Cc1cccn(C)c1=O)CC2
InChIInChI=1S/C21H24N4O/c1-23-12-6-9-17(21(23)26)15-25-13-10-18-19(11-14-25)24(2)22-20(18)16-7-4-3-5-8-16/h3-9,12H,10-11,13-15H2,1-2H3
InChIKeyNXWJIBHMGOMVEM-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.39
Rot. Bonds3

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

1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one (PubChem CID 154571543) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one
PubChem CID154571543
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one
SMILESCn1nc(-c2ccccc2)c2c1CCN(Cc1cccn(C)c1=O)CC2
InChIInChI=1S/C21H24N4O/c1-23-12-6-9-17(21(23)26)15-25-13-10-18-19(11-14-25)24(2)22-20(18)16-7-4-3-5-8-16/h3-9,12H,10-11,13-15H2,1-2H3
InChIKeyNXWJIBHMGOMVEM-UHFFFAOYSA-N
XLogP2.39
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one?
The IUPAC name of 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one (CID 154571543) is 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one?
The canonical SMILES for 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one is Cn1nc(-c2ccccc2)c2c1CCN(Cc1cccn(C)c1=O)CC2.
What is the InChIKey of 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one?
The InChIKey is NXWJIBHMGOMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-23-12-6-9-17(21(23)26)15-25-13-10-18-19(11-14-25)24(2)22-20(18)16-7-4-3-5-8-16/h3-9,12H,10-11,13-15H2,1-2H3.
What are the key properties of 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one?
1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one has a molecular weight of 348.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one is sourced from PubChem (CID 154571543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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