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

C19H17FN4O — CID 3159876

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2ncc3c2CC(c2ccc(F)cc2)CC3=O)n1
InChIInChI=1S/C19H17FN4O/c1-11-7-12(2)23-19(22-11)24-17-8-14(9-18(25)16(17)10-21-24)13-3-5-15(20)6-4-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyUNMLYQZTRWZZPO-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.33
Rot. Bonds2

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

1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (PubChem CID 3159876) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
PubChem CID3159876
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2ncc3c2CC(c2ccc(F)cc2)CC3=O)n1
InChIInChI=1S/C19H17FN4O/c1-11-7-12(2)23-19(22-11)24-17-8-14(9-18(25)16(17)10-21-24)13-3-5-15(20)6-4-13/h3-7,10,14H,8-9H2,1-2H3
InChIKeyUNMLYQZTRWZZPO-UHFFFAOYSA-N
XLogP3.33
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.33
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-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one (CID 3159876) is 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)nc(-n2ncc3c2CC(c2ccc(F)cc2)CC3=O)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is UNMLYQZTRWZZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-11-7-12(2)23-19(22-11)24-17-8-14(9-18(25)16(17)10-21-24)13-3-5-15(20)6-4-13/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one?
1-(4,6-dimethylpyrimidin-2-yl)-6-(4-fluorophenyl)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 336.37 g/mol, XLogP of 3.33, 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-fluorophenyl)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 3159876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).