1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone

C17H19N3O4 — CID 622602

IUPAC1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)C1C(c2cccc([N+](=O)[O-])c2)c2c(n[nH]c2C)CC1(C)O
InChIInChI=1S/C17H19N3O4/c1-9-14-13(19-18-9)8-17(3,22)16(10(2)21)15(14)11-5-4-6-12(7-11)20(23)24/h4-7,15-16,22H,8H2,1-3H3,(H,18,19)
InChIKeyWQMILBNFFUVBET-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.27
Rot. Bonds3

About 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone

1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 622602) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID622602
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)C1C(c2cccc([N+](=O)[O-])c2)c2c(n[nH]c2C)CC1(C)O
InChIInChI=1S/C17H19N3O4/c1-9-14-13(19-18-9)8-17(3,22)16(10(2)21)15(14)11-5-4-6-12(7-11)20(23)24/h4-7,15-16,22H,8H2,1-3H3,(H,18,19)
InChIKeyWQMILBNFFUVBET-UHFFFAOYSA-N
XLogP2.27
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.27
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 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 622602) is 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone is CC(=O)C1C(c2cccc([N+](=O)[O-])c2)c2c(n[nH]c2C)CC1(C)O.
What is the InChIKey of 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is WQMILBNFFUVBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-9-14-13(19-18-9)8-17(3,22)16(10(2)21)15(14)11-5-4-6-12(7-11)20(23)24/h4-7,15-16,22H,8H2,1-3H3,(H,18,19).
What are the key properties of 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 329.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-2,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 622602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).