1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one

C21H21N3O2 — CID 17035476

IUPAC1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3ccccc3C)c3c2CCCC3=O)cc1
InChIInChI=1S/C21H21N3O2/c1-14-6-3-4-7-17(14)22-21-20-18(8-5-9-19(20)25)24(23-21)15-10-12-16(26-2)13-11-15/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,22,23)
InChIKeyCPVFRIGVHRHYOZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.45
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one

1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 17035476) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one
PubChem CID17035476
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(-n2nc(Nc3ccccc3C)c3c2CCCC3=O)cc1
InChIInChI=1S/C21H21N3O2/c1-14-6-3-4-7-17(14)22-21-20-18(8-5-9-19(20)25)24(23-21)15-10-12-16(26-2)13-11-15/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,22,23)
InChIKeyCPVFRIGVHRHYOZ-UHFFFAOYSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethylanilino)-1-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
CID 16652741
(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109091
1-(4-chlorophenyl)-3-(3,5-dimethylanilino)-6,7-dihydro-5H-indazol-4-one
CID 30327399
1-(4-fluorophenyl)-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 16652748
3-(4-methoxyanilino)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 17035497
10-(4-methoxy-2-methylphenyl)-11-methyl-N-(2-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10157720
(6S)-1-(4-methoxyphenyl)-6-methyl-3-(3-methylanilino)-6,7-dihydro-5H-indazol-4-one
CID 29157338
3-(4-ethylanilino)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 17035520
(6S)-3-(2-methoxyanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109067
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
3-(4-methoxyphenyl)-2-phenyl-6,7-dihydro-5H-indazol-4-one
CID 3541773
(6S)-3-(2,4-dimethylanilino)-6-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 29109045

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one (CID 17035476) is 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one is COc1ccc(-n2nc(Nc3ccccc3C)c3c2CCCC3=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is CPVFRIGVHRHYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-6-3-4-7-17(14)22-21-20-18(8-5-9-19(20)25)24(23-21)15-10-12-16(26-2)13-11-15/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,22,23).
What are the key properties of 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one?
1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 347.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2-methylanilino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 17035476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).