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

C22H24N4O — CID 4888861

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2ncc3c2CC(c2ccc(C(C)C)cc2)CC3=O)n1
InChIInChI=1S/C22H24N4O/c1-13(2)16-5-7-17(8-6-16)18-10-20-19(21(27)11-18)12-23-26(20)22-24-14(3)9-15(4)25-22/h5-9,12-13,18H,10-11H2,1-4H3
InChIKeyLQWMNTXXECCJFP-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.32
Rot. Bonds3

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

1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 4888861) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID4888861
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2ncc3c2CC(c2ccc(C(C)C)cc2)CC3=O)n1
InChIInChI=1S/C22H24N4O/c1-13(2)16-5-7-17(8-6-16)18-10-20-19(21(27)11-18)12-23-26(20)22-24-14(3)9-15(4)25-22/h5-9,12-13,18H,10-11H2,1-4H3
InChIKeyLQWMNTXXECCJFP-UHFFFAOYSA-N
XLogP4.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.32
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-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one (CID 4888861) is 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)nc(-n2ncc3c2CC(c2ccc(C(C)C)cc2)CC3=O)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is LQWMNTXXECCJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-13(2)16-5-7-17(8-6-16)18-10-20-19(21(27)11-18)12-23-26(20)22-24-14(3)9-15(4)25-22/h5-9,12-13,18H,10-11H2,1-4H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one?
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 360.46 g/mol, XLogP of 4.32, 3 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-propan-2-ylphenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 4888861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).