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

C20H17N3O3 — CID 110458780

IUPAC1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2CCCC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O3/c1-13-10-11-15(12-17(13)23(25)26)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
InChIKeyVKRJKVFRLASUFG-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.27
Rot. Bonds3

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

1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 110458780) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID110458780
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2CCCC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O3/c1-13-10-11-15(12-17(13)23(25)26)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
InChIKeyVKRJKVFRLASUFG-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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Related Compounds

1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
CID 110458777
1-(4-methyl-3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-amine
CID 102942644
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
CID 82590947
1-(3-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942792
3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole
CID 166607561
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
1-(4-methyl-3-nitrophenyl)pyrrole
CID 883573
2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid
CID 110458551
2-amino-1-(2-nitrophenyl)-7,8-dihydro-6H-quinoline-4,5-dione
CID 141472511
6,6-dimethyl-3-phenyl-1-(4-propan-2-ylphenyl)-5,7-dihydroindazol-4-one
CID 70121924
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one (CID 110458780) is 1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one is Cc1ccc(-n2nc(-c3ccccc3)c3c2CCCC3=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is VKRJKVFRLASUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-10-11-15(12-17(13)23(25)26)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-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one?
1-(4-methyl-3-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-(4-methyl-3-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 110458780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).