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

C18H17N3O4 — CID 10315124

IUPAC(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESCOc1cccc2c1O[C@@H](c1ccccc1)[C@]1([N+](=O)[O-])N=N[C@H](C)[C@H]21
InChIInChI=1S/C18H17N3O4/c1-11-15-13-9-6-10-14(24-2)16(13)25-17(12-7-4-3-5-8-12)18(15,20-19-11)21(22)23/h3-11,15,17H,1-2H3/t11-,15-,17+,18+/m1/s1
InChIKeySHWLNZPEVLMTPG-CQIULORISA-N
MW339.35 g/mol
LogP3.74
Rot. Bonds3

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

(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (PubChem CID 10315124) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.

Molecular Properties

Compound Name(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
PubChem CID10315124
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESCOc1cccc2c1O[C@@H](c1ccccc1)[C@]1([N+](=O)[O-])N=N[C@H](C)[C@H]21
InChIInChI=1S/C18H17N3O4/c1-11-15-13-9-6-10-14(24-2)16(13)25-17(12-7-4-3-5-8-12)18(15,20-19-11)21(22)23/h3-11,15,17H,1-2H3/t11-,15-,17+,18+/m1/s1
InChIKeySHWLNZPEVLMTPG-CQIULORISA-N
XLogP3.74
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 ≤ 53.74
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'}

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Related Compounds

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CID 10361734
(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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(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The IUPAC name of (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (CID 10315124) is (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.
What is the SMILES notation for (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The canonical SMILES for (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is COc1cccc2c1O[C@@H](c1ccccc1)[C@]1([N+](=O)[O-])N=N[C@H](C)[C@H]21.
What is the InChIKey of (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The InChIKey is SHWLNZPEVLMTPG-CQIULORISA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-15-13-9-6-10-14(24-2)16(13)25-17(12-7-4-3-5-8-12)18(15,20-19-11)21(22)23/h3-11,15,17H,1-2H3/t11-,15-,17+,18+/m1/s1.
What are the key properties of (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole has a molecular weight of 339.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is sourced from PubChem (CID 10315124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).