methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol

C35H34N4O4S — CID 160771811

IUPACmethyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol
SMILESCOS(=O)c1ccccc1.Cc1nn(-c2ccccc2)c2c1C(=O)CCC2.Cc1nn(-c2ccccc2)c2cccc(O)c12
InChIInChI=1S/C14H14N2O.C14H12N2O.C7H8O2S/c2*1-10-14-12(8-5-9-13(14)17)16(15-10)11-6-3-2-4-7-11;1-9-10(8)7-5-3-2-4-6-7/h2-4,6-7H,5,8-9H2,1H3;2-9,17H,1H3;2-6H,1H3
InChIKeyRZKMAJRYMVHXEI-UHFFFAOYSA-N
MW606.75 g/mol
LogP7.09
Rot. Bonds4

About methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol

methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol (PubChem CID 160771811) has the molecular formula C35H34N4O4S and a molecular weight of 606.75 g/mol. Its IUPAC name is methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol.

Molecular Properties

Compound Namemethyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol
PubChem CID160771811
Molecular FormulaC35H34N4O4S
Molecular Weight606.75 g/mol
Exact Mass606.23
IUPAC Namemethyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol
SMILESCOS(=O)c1ccccc1.Cc1nn(-c2ccccc2)c2c1C(=O)CCC2.Cc1nn(-c2ccccc2)c2cccc(O)c12
InChIInChI=1S/C14H14N2O.C14H12N2O.C7H8O2S/c2*1-10-14-12(8-5-9-13(14)17)16(15-10)11-6-3-2-4-7-11;1-9-10(8)7-5-3-2-4-6-7/h2-4,6-7H,5,8-9H2,1H3;2-9,17H,1H3;2-6H,1H3
InChIKeyRZKMAJRYMVHXEI-UHFFFAOYSA-N
XLogP7.09
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol with MolForge

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Related Compounds

3-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzoic acid
CID 82590947
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
4-amino-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 127243784
8-hydroxy-4-methyl-2-phenylphthalazin-1-one
CID 5492996
3-methyl-1-[4-(morpholine-4-carbonyl)phenyl]-6,7-dihydro-5H-indazol-4-one
CID 46364370
N-cycloheptyl-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
CID 46364382
1-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 46364376
1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 17035476
methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate
CID 110458760
2-[4-(3-carbamoyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetic acid
CID 110458513
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
4-hydroxy-3-methyl-1,5-diphenylpyrano[3,2-d]pyrazol-6-one
CID 102170831

Frequently Asked Questions

What is the IUPAC name of methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol?
The IUPAC name of methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol (CID 160771811) is methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol.
What is the SMILES notation for methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol?
The canonical SMILES for methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol is COS(=O)c1ccccc1.Cc1nn(-c2ccccc2)c2c1C(=O)CCC2.Cc1nn(-c2ccccc2)c2cccc(O)c12.
What is the InChIKey of methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol?
The InChIKey is RZKMAJRYMVHXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.C14H12N2O.C7H8O2S/c2*1-10-14-12(8-5-9-13(14)17)16(15-10)11-6-3-2-4-7-11;1-9-10(8)7-5-3-2-4-6-7/h2-4,6-7H,5,8-9H2,1H3;2-9,17H,1H3;2-6H,1H3.
What are the key properties of methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol?
methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol has a molecular weight of 606.75 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzenesulfinate;3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one;3-methyl-1-phenylindazol-4-ol is sourced from PubChem (CID 160771811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).