6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one

C20H17N3O4 — CID 118721362

IUPAC6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2=CC3=NNC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H17N3O4/c1-27-16-7-5-12(6-8-16)14-10-17(19-18(11-14)21-22-20(19)24)13-3-2-4-15(9-13)23(25)26/h2-9,11,17,19H,10H2,1H3,(H,22,24)
InChIKeyWBNDHCCBXLRKMM-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.28
Rot. Bonds4

About 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one

6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one (PubChem CID 118721362) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
PubChem CID118721362
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one
SMILESCOc1ccc(C2=CC3=NNC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H17N3O4/c1-27-16-7-5-12(6-8-16)14-10-17(19-18(11-14)21-22-20(19)24)13-3-2-4-15(9-13)23(25)26/h2-9,11,17,19H,10H2,1H3,(H,22,24)
InChIKeyWBNDHCCBXLRKMM-UHFFFAOYSA-N
XLogP3.28
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
The IUPAC name of 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one (CID 118721362) is 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one is COc1ccc(C2=CC3=NNC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
The InChIKey is WBNDHCCBXLRKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-16-7-5-12(6-8-16)14-10-17(19-18(11-14)21-22-20(19)24)13-3-2-4-15(9-13)23(25)26/h2-9,11,17,19H,10H2,1H3,(H,22,24).
What are the key properties of 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one?
6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one has a molecular weight of 363.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4-(3-nitrophenyl)-2,3a,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 118721362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).