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

C20H22N4O2 — CID 4970912

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)NN2c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-12-11-13(2)22-20(21-12)24-19(14-7-9-15(26-3)10-8-14)18-16(23-24)5-4-6-17(18)25/h7-11,19,23H,4-6H2,1-3H3
InChIKeyPCUUKCGLXLEJDZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.18
Rot. Bonds3

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

2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one (PubChem CID 4970912) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one
PubChem CID4970912
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one
SMILESCOc1ccc(C2C3=C(CCCC3=O)NN2c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-12-11-13(2)22-20(21-12)24-19(14-7-9-15(26-3)10-8-14)18-16(23-24)5-4-6-17(18)25/h7-11,19,23H,4-6H2,1-3H3
InChIKeyPCUUKCGLXLEJDZ-UHFFFAOYSA-N
XLogP3.18
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one (CID 4970912) is 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one is COc1ccc(C2C3=C(CCCC3=O)NN2c2nc(C)cc(C)n2)cc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one?
The InChIKey is PCUUKCGLXLEJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-11-13(2)22-20(21-12)24-19(14-7-9-15(26-3)10-8-14)18-16(23-24)5-4-6-17(18)25/h7-11,19,23H,4-6H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one?
2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one has a molecular weight of 350.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-3-(4-methoxyphenyl)-3,5,6,7-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 4970912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).