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

C21H21N3O — CID 29109091

IUPAC(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccccc1Nc1nn(-c2ccccc2)c2c1C(=O)C[C@H](C)C2
InChIInChI=1S/C21H21N3O/c1-14-12-18-20(19(25)13-14)21(22-17-11-7-6-8-15(17)2)23-24(18)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyYVNVOYCEYHJSHN-CQSZACIVSA-N
MW331.42 g/mol
LogP4.69
Rot. Bonds3

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

(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 29109091) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
PubChem CID29109091
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccccc1Nc1nn(-c2ccccc2)c2c1C(=O)C[C@H](C)C2
InChIInChI=1S/C21H21N3O/c1-14-12-18-20(19(25)13-14)21(22-17-11-7-6-8-15(17)2)23-24(18)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyYVNVOYCEYHJSHN-CQSZACIVSA-N
XLogP4.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one (CID 29109091) is (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one is Cc1ccccc1Nc1nn(-c2ccccc2)c2c1C(=O)C[C@H](C)C2.
What is the InChIKey of (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YVNVOYCEYHJSHN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-12-18-20(19(25)13-14)21(22-17-11-7-6-8-15(17)2)23-24(18)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one?
(6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 331.42 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-3-(2-methylanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 29109091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).