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

C16H19N3O — CID 154571143

IUPAC1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
SMILESCC(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C16H19N3O/c1-12(20)19-10-8-14-15(9-11-19)17-18(2)16(14)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyFNRMDWGFFITCEN-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.03
Rot. Bonds1

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

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone (PubChem CID 154571143) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
PubChem CID154571143
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
SMILESCC(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C16H19N3O/c1-12(20)19-10-8-14-15(9-11-19)17-18(2)16(14)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyFNRMDWGFFITCEN-UHFFFAOYSA-N
XLogP2.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154565206
(1-cyclopropylpyrrol-2-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154567570
N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide
CID 146046597
(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154569882
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
CID 146044180
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
[1-(methoxymethyl)cyclobutyl]-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154571195
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one
CID 154565214
ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate
CID 154571625
2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
CID 146491613

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
The IUPAC name of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone (CID 154571143) is 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
The canonical SMILES for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone is CC(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1.
What is the InChIKey of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
The InChIKey is FNRMDWGFFITCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12(20)19-10-8-14-15(9-11-19)17-18(2)16(14)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3.
What are the key properties of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone?
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone has a molecular weight of 269.35 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone is sourced from PubChem (CID 154571143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).