1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one

C20H17N3O3 — CID 110458777

IUPAC1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(-c2ccccc2)c2c1CCCC2=O
InChIInChI=1S/C20H17N3O3/c1-13-10-11-15(23(25)26)12-17(13)22-16-8-5-9-18(24)19(16)20(21-22)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyVEUXIZRKYIKPMP-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.27
Rot. Bonds3

About 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one

1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 110458777) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID110458777
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(-c2ccccc2)c2c1CCCC2=O
InChIInChI=1S/C20H17N3O3/c1-13-10-11-15(23(25)26)12-17(13)22-16-8-5-9-18(24)19(16)20(21-22)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3
InChIKeyVEUXIZRKYIKPMP-UHFFFAOYSA-N
XLogP4.27
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.27
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-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one (CID 110458777) is 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one is Cc1ccc([N+](=O)[O-])cc1-n1nc(-c2ccccc2)c2c1CCCC2=O.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is VEUXIZRKYIKPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-10-11-15(23(25)26)12-17(13)22-16-8-5-9-18(24)19(16)20(21-22)14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 347.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 110458777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).