(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole

C18H17N3O4 — CID 10020075

IUPAC(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESCOc1cccc2c1O[C@@H](c1ccc(C)cc1)[C@]1([N+](=O)[O-])N=NC[C@H]21
InChIInChI=1S/C18H17N3O4/c1-11-6-8-12(9-7-11)17-18(21(22)23)14(10-19-20-18)13-4-3-5-15(24-2)16(13)25-17/h3-9,14,17H,10H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyAXQZKYHYXZNODJ-JLSDUUJJSA-N
MW339.35 g/mol
LogP3.66
Rot. Bonds3

About (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole

(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (PubChem CID 10020075) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.

Molecular Properties

Compound Name(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
PubChem CID10020075
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESCOc1cccc2c1O[C@@H](c1ccc(C)cc1)[C@]1([N+](=O)[O-])N=NC[C@H]21
InChIInChI=1S/C18H17N3O4/c1-11-6-8-12(9-7-11)17-18(21(22)23)14(10-19-20-18)13-4-3-5-15(24-2)16(13)25-17/h3-9,14,17H,10H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyAXQZKYHYXZNODJ-JLSDUUJJSA-N
XLogP3.66
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole 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

(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10361734
(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10315124
(5S,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957759
(5S,10bS)-7-methoxy-5-(4-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99946872
5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 90872695
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
2-[(5R,10bR)-7-methoxy-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878009
8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360870
(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838700
(5S,10bS)-7-methoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100834217
ethyl (3aR,8bS)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate;ethyl (3aS,8bR)-5-methoxy-3a-nitro-3,8b-dihydrocyclopenta[b][1]benzofuran-1-carboxylate
CID 139194124
(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10337523

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The IUPAC name of (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (CID 10020075) is (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.
What is the SMILES notation for (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The canonical SMILES for (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is COc1cccc2c1O[C@@H](c1ccc(C)cc1)[C@]1([N+](=O)[O-])N=NC[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The InChIKey is AXQZKYHYXZNODJ-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-6-8-12(9-7-11)17-18(21(22)23)14(10-19-20-18)13-4-3-5-15(24-2)16(13)25-17/h3-9,14,17H,10H2,1-2H3/t14-,17+,18+/m1/s1.
What are the key properties of (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole has a molecular weight of 339.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is sourced from PubChem (CID 10020075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).