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

C19H19N3O5 — CID 10361734

IUPAC(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3[C@@H](C)N=N[C@@]23[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-11-16-14-5-4-6-15(26-3)17(14)27-18(19(16,21-20-11)22(23)24)12-7-9-13(25-2)10-8-12/h4-11,16,18H,1-3H3/t11-,16-,18+,19+/m1/s1
InChIKeyCQXLGWILUDRGBO-KSSRHRQWSA-N
MW369.38 g/mol
LogP3.75
Rot. Bonds4

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

(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (PubChem CID 10361734) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.

Molecular Properties

Compound Name(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
PubChem CID10361734
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3[C@@H](C)N=N[C@@]23[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-11-16-14-5-4-6-15(26-3)17(14)27-18(19(16,21-20-11)22(23)24)12-7-9-13(25-2)10-8-12/h4-11,16,18H,1-3H3/t11-,16-,18+,19+/m1/s1
InChIKeyCQXLGWILUDRGBO-KSSRHRQWSA-N
XLogP3.75
TPSA95.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10315124
(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10020075
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CID 83907540
(2R,3R)-2-(2-methoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 11817711
(5R,10bR)-5-(4-ethoxyphenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456450
2-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 101113332
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
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The IUPAC name of (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (CID 10361734) is (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.
What is the SMILES notation for (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The canonical SMILES for (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3[C@@H](C)N=N[C@@]23[N+](=O)[O-])cc1.
What is the InChIKey of (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The InChIKey is CQXLGWILUDRGBO-KSSRHRQWSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11-16-14-5-4-6-15(26-3)17(14)27-18(19(16,21-20-11)22(23)24)12-7-9-13(25-2)10-8-12/h4-11,16,18H,1-3H3/t11-,16-,18+,19+/m1/s1.
What are the key properties of (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole has a molecular weight of 369.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is sourced from PubChem (CID 10361734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).