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

C18H18N4OS — CID 17168557

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2CC(c2cccs2)CC3=O)n1
InChIInChI=1S/C18H18N4OS/c1-10-7-11(2)20-18(19-10)22-14-8-13(16-5-4-6-24-16)9-15(23)17(14)12(3)21-22/h4-7,13H,8-9H2,1-3H3
InChIKeyXUPKXWAXZIXSLA-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.56
Rot. Bonds2

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

1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 17168557) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID17168557
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2nc(C)c3c2CC(c2cccs2)CC3=O)n1
InChIInChI=1S/C18H18N4OS/c1-10-7-11(2)20-18(19-10)22-14-8-13(16-5-4-6-24-16)9-15(23)17(14)12(3)21-22/h4-7,13H,8-9H2,1-3H3
InChIKeyXUPKXWAXZIXSLA-UHFFFAOYSA-N
XLogP3.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one (CID 17168557) is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)nc(-n2nc(C)c3c2CC(c2cccs2)CC3=O)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is XUPKXWAXZIXSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-10-7-11(2)20-18(19-10)22-14-8-13(16-5-4-6-24-16)9-15(23)17(14)12(3)21-22/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one?
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 338.44 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 17168557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).