5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide

C20H22N4O4 — CID 78371679

IUPAC5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)C1CC([N+](=O)[O-])CC2CNNC21
InChIInChI=1S/C20H22N4O4/c25-20(18-11-15(24(26)27)9-13-12-21-23-19(13)18)22-14-5-4-8-17(10-14)28-16-6-2-1-3-7-16/h1-8,10,13,15,18-19,21,23H,9,11-12H2,(H,22,25)
InChIKeyGGKNMZIRWPUUMJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.57
Rot. Bonds5

About 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide

5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide (PubChem CID 78371679) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
PubChem CID78371679
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)C1CC([N+](=O)[O-])CC2CNNC21
InChIInChI=1S/C20H22N4O4/c25-20(18-11-15(24(26)27)9-13-12-21-23-19(13)18)22-14-5-4-8-17(10-14)28-16-6-2-1-3-7-16/h1-8,10,13,15,18-19,21,23H,9,11-12H2,(H,22,25)
InChIKeyGGKNMZIRWPUUMJ-UHFFFAOYSA-N
XLogP2.57
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
The IUPAC name of 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide (CID 78371679) is 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide.
What is the SMILES notation for 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
The canonical SMILES for 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)C1CC([N+](=O)[O-])CC2CNNC21.
What is the InChIKey of 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
The InChIKey is GGKNMZIRWPUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-20(18-11-15(24(26)27)9-13-12-21-23-19(13)18)22-14-5-4-8-17(10-14)28-16-6-2-1-3-7-16/h1-8,10,13,15,18-19,21,23H,9,11-12H2,(H,22,25).
What are the key properties of 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide?
5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3-phenoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide is sourced from PubChem (CID 78371679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).