1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one

C20H20N4O — CID 4886445

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1
InChIInChI=1S/C20H20N4O/c1-12-4-6-15(7-5-12)16-9-18-17(19(25)10-16)11-21-24(18)20-22-13(2)8-14(3)23-20/h4-8,11,16H,9-10H2,1-3H3
InChIKeyAZRHMNYSWNHMBV-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.50
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one

1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 4886445) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID4886445
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1
InChIInChI=1S/C20H20N4O/c1-12-4-6-15(7-5-12)16-9-18-17(19(25)10-16)11-21-24(18)20-22-13(2)8-14(3)23-20/h4-8,11,16H,9-10H2,1-3H3
InChIKeyAZRHMNYSWNHMBV-UHFFFAOYSA-N
XLogP3.50
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one (CID 4886445) is 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one is Cc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is AZRHMNYSWNHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-12-4-6-15(7-5-12)16-9-18-17(19(25)10-16)11-21-24(18)20-22-13(2)8-14(3)23-20/h4-8,11,16H,9-10H2,1-3H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one?
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 332.41 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylphenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 4886445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).