2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one

C11H13N3O — CID 161268847

IUPAC2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C)c(-n2[nH]cc(C)c2=O)n1
InChIInChI=1S/C11H13N3O/c1-7-4-5-9(3)13-10(7)14-11(15)8(2)6-12-14/h4-6,12H,1-3H3
InChIKeySBOOOGIAYRNJCQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.49
Rot. Bonds1

About 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one

2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one (PubChem CID 161268847) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one
PubChem CID161268847
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C)c(-n2[nH]cc(C)c2=O)n1
InChIInChI=1S/C11H13N3O/c1-7-4-5-9(3)13-10(7)14-11(15)8(2)6-12-14/h4-6,12H,1-3H3
InChIKeySBOOOGIAYRNJCQ-UHFFFAOYSA-N
XLogP1.49
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one (CID 161268847) is 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one is Cc1ccc(C)c(-n2[nH]cc(C)c2=O)n1.
What is the InChIKey of 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one?
The InChIKey is SBOOOGIAYRNJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-7-4-5-9(3)13-10(7)14-11(15)8(2)6-12-14/h4-6,12H,1-3H3.
What are the key properties of 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one?
2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one has a molecular weight of 203.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-2-pyridinyl)-4-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 161268847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).