4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one

C20H15N3O5 — CID 71570508

IUPAC4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESO=c1[nH][nH]c2c1C(c1ccc3c(c1)OCO3)CC(c1ccc([N+](=O)[O-])cc1)=C2
InChIInChI=1S/C20H15N3O5/c24-20-19-15(12-3-6-17-18(9-12)28-10-27-17)7-13(8-16(19)21-22-20)11-1-4-14(5-2-11)23(25)26/h1-6,8-9,15H,7,10H2,(H2,21,22,24)
InChIKeyCLWYRSNXEKTLRI-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.42
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one

4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one (PubChem CID 71570508) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one
PubChem CID71570508
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one
SMILESO=c1[nH][nH]c2c1C(c1ccc3c(c1)OCO3)CC(c1ccc([N+](=O)[O-])cc1)=C2
InChIInChI=1S/C20H15N3O5/c24-20-19-15(12-3-6-17-18(9-12)28-10-27-17)7-13(8-16(19)21-22-20)11-1-4-14(5-2-11)23(25)26/h1-6,8-9,15H,7,10H2,(H2,21,22,24)
InChIKeyCLWYRSNXEKTLRI-UHFFFAOYSA-N
XLogP3.42
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
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 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one (CID 71570508) is 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one is O=c1[nH][nH]c2c1C(c1ccc3c(c1)OCO3)CC(c1ccc([N+](=O)[O-])cc1)=C2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one?
The InChIKey is CLWYRSNXEKTLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c24-20-19-15(12-3-6-17-18(9-12)28-10-27-17)7-13(8-16(19)21-22-20)11-1-4-14(5-2-11)23(25)26/h1-6,8-9,15H,7,10H2,(H2,21,22,24).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one?
4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one has a molecular weight of 377.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one is sourced from PubChem (CID 71570508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).