[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone

C20H20N4O — CID 53165051

IUPAC[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccccn2)C3)c1
InChIInChI=1S/C20H20N4O/c1-15-6-4-7-16(12-15)19-13-17-14-23(10-5-11-24(17)22-19)20(25)18-8-2-3-9-21-18/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyVYZITXWXMQRINH-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.30
Rot. Bonds2

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

[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone (PubChem CID 53165051) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
PubChem CID53165051
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccccn2)C3)c1
InChIInChI=1S/C20H20N4O/c1-15-6-4-7-16(12-15)19-13-17-14-23(10-5-11-24(17)22-19)20(25)18-8-2-3-9-21-18/h2-4,6-9,12-13H,5,10-11,14H2,1H3
InChIKeyVYZITXWXMQRINH-UHFFFAOYSA-N
XLogP3.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-methyl-N-[2-[3-(6-methyl-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389484
N-methyl-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660644
8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660845
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N'-(3-pyridinylmethylene)benzohydrazide
CID 6874623
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
2-Phenyl-5-propyl-2,5-dihydro-pyrazolo[3,4-c]quinolin-4-one
CID 10804397
1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
3-((3-(6-Methylpyridin-2-yl)-4-(1,5-naphthyridin-2-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907145
(3,3-Difluoroazetidin-1-yl)-[8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]methanone
CID 118660717
azetidin-1-yl(8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)methanone
CID 118660778
N-methyl-8-(1-methylindazol-5-yl)-1,6-naphthyridine-2-carboxamide
CID 118660811
(8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)(pyrrolidin-1-yl)methanone
CID 118660833

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
The IUPAC name of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone (CID 53165051) is [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone is Cc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccccn2)C3)c1.
What is the InChIKey of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
The InChIKey is VYZITXWXMQRINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-15-6-4-7-16(12-15)19-13-17-14-23(10-5-11-24(17)22-19)20(25)18-8-2-3-9-21-18/h2-4,6-9,12-13H,5,10-11,14H2,1H3.
What are the key properties of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone?
[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone has a molecular weight of 332.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 53165051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).