(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C20H24N4O3 — CID 96541300

IUPAC(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C20H24N4O3/c1-13-7-8-18(27-2)17(11-13)24-10-9-15(22-24)20(26)23-12-19(25)21-14-5-3-4-6-16(14)23/h7-11,14,16H,3-6,12H2,1-2H3,(H,21,25)/t14-,16+/m1/s1
InChIKeyGLAWNHMRVCSFJK-ZBFHGGJFSA-N
MW368.44 g/mol
LogP2.07
Rot. Bonds3

About (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 96541300) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID96541300
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C20H24N4O3/c1-13-7-8-18(27-2)17(11-13)24-10-9-15(22-24)20(26)23-12-19(25)21-14-5-3-4-6-16(14)23/h7-11,14,16H,3-6,12H2,1-2H3,(H,21,25)/t14-,16+/m1/s1
InChIKeyGLAWNHMRVCSFJK-ZBFHGGJFSA-N
XLogP2.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one 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

[2-(1-aminoethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119435117
[2-(2-hydroxyethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 110907856
(2,3-dimethylpiperazin-1-yl)-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 120572934
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 124589349
(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133250
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543502
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995601
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 75448752
[2-(3-fluorophenyl)piperazin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 120735627
2-[cyclopropyl-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119195396
N-(4-aminocyclohexyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 119475309
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 120948333

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 96541300) is (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is COc1ccc(C)cc1-n1ccc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)n1.
What is the InChIKey of (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is GLAWNHMRVCSFJK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13-7-8-18(27-2)17(11-13)24-10-9-15(22-24)20(26)23-12-19(25)21-14-5-3-4-6-16(14)23/h7-11,14,16H,3-6,12H2,1-2H3,(H,21,25)/t14-,16+/m1/s1.
What are the key properties of (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 368.44 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 96541300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).