1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one

C21H21N3O4 — CID 2854526

IUPAC1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4/c1-3-19(25)23-21(13-4-7-15(8-5-13)24(26)27)18-10-6-14-12-16(28-2)9-11-17(14)20(18)22-23/h4-5,7-9,11-12,18,21H,3,6,10H2,1-2H3
InChIKeyKDIRRJVVIGNBOM-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.86
Rot. Bonds4

About 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one

1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one (PubChem CID 2854526) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
PubChem CID2854526
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O4/c1-3-19(25)23-21(13-4-7-15(8-5-13)24(26)27)18-10-6-14-12-16(28-2)9-11-17(14)20(18)22-23/h4-5,7-9,11-12,18,21H,3,6,10H2,1-2H3
InChIKeyKDIRRJVVIGNBOM-UHFFFAOYSA-N
XLogP3.86
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
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-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The IUPAC name of 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one (CID 2854526) is 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The canonical SMILES for 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one is CCC(=O)N1N=C2c3ccc(OC)cc3CCC2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The InChIKey is KDIRRJVVIGNBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-19(25)23-21(13-4-7-15(8-5-13)24(26)27)18-10-6-14-12-16(28-2)9-11-17(14)20(18)22-23/h4-5,7-9,11-12,18,21H,3,6,10H2,1-2H3.
What are the key properties of 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one has a molecular weight of 379.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one is sourced from PubChem (CID 2854526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).