6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one

C16H20N2O2 — CID 82446684

IUPAC6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one
SMILESCCCn1nc(-c2ccc(C)c(C)c2)cc(CO)c1=O
InChIInChI=1S/C16H20N2O2/c1-4-7-18-16(20)14(10-19)9-15(17-18)13-6-5-11(2)12(3)8-13/h5-6,8-9,19H,4,7,10H2,1-3H3
InChIKeyDCJFLTOSCGFMLB-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.43
Rot. Bonds4

About 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one

6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one (PubChem CID 82446684) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one
PubChem CID82446684
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one
SMILESCCCn1nc(-c2ccc(C)c(C)c2)cc(CO)c1=O
InChIInChI=1S/C16H20N2O2/c1-4-7-18-16(20)14(10-19)9-15(17-18)13-6-5-11(2)12(3)8-13/h5-6,8-9,19H,4,7,10H2,1-3H3
InChIKeyDCJFLTOSCGFMLB-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one?
The IUPAC name of 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one (CID 82446684) is 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one?
The canonical SMILES for 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one is CCCn1nc(-c2ccc(C)c(C)c2)cc(CO)c1=O.
What is the InChIKey of 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one?
The InChIKey is DCJFLTOSCGFMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-7-18-16(20)14(10-19)9-15(17-18)13-6-5-11(2)12(3)8-13/h5-6,8-9,19H,4,7,10H2,1-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one?
6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one has a molecular weight of 272.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one is sourced from PubChem (CID 82446684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).