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

C17H19N3O4 — CID 7102322

IUPAC1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2C(C)=NN=C2C[C@]1(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/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16+,17+/m1/s1
InChIKeyWLADKGWPKZATAW-QZWWFDLISA-N
MW329.36 g/mol
LogP2.48
Rot. Bonds3

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

1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 7102322) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID7102322
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2C(C)=NN=C2C[C@]1(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/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16+,17+/m1/s1
InChIKeyWLADKGWPKZATAW-QZWWFDLISA-N
XLogP2.48
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630
(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 93234677
dipropan-2-yl (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42562699
bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 51667001
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 7330162
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
tert-butyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57202134
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57190050
(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one
CID 11809730
diethyl (1S,2S,6R)-4-anilino-6-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohex-3-ene-1,3-dicarboxylate
CID 40962090
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 7102322) is 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone is CC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2C(C)=NN=C2C[C@]1(C)O.
What is the InChIKey of 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is WLADKGWPKZATAW-QZWWFDLISA-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/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 329.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 7102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).