6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one

C21H22N4O3 — CID 4896838

IUPAC6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1OC
InChIInChI=1S/C21H22N4O3/c1-12-7-13(2)24-21(23-12)25-17-8-15(9-18(26)16(17)11-22-25)14-5-6-19(27-3)20(10-14)28-4/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyRUJNELIRGDAWHH-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.21
Rot. Bonds4

About 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one

6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 4896838) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one
PubChem CID4896838
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1OC
InChIInChI=1S/C21H22N4O3/c1-12-7-13(2)24-21(23-12)25-17-8-15(9-18(26)16(17)11-22-25)14-5-6-19(27-3)20(10-14)28-4/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyRUJNELIRGDAWHH-UHFFFAOYSA-N
XLogP3.21
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one (CID 4896838) is 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one is COc1ccc(C2CC(=O)c3cnn(-c4nc(C)cc(C)n4)c3C2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is RUJNELIRGDAWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-12-7-13(2)24-21(23-12)25-17-8-15(9-18(26)16(17)11-22-25)14-5-6-19(27-3)20(10-14)28-4/h5-7,10-11,15H,8-9H2,1-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one?
6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 378.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 4896838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).