2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one

C13H17N3O — CID 59946937

IUPAC2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one
SMILESCc1cc(C)c(-c2[nH]n(C)c(=O)c2C)nc1C
InChIInChI=1S/C13H17N3O/c1-7-6-8(2)11(14-10(7)4)12-9(3)13(17)16(5)15-12/h6,15H,1-5H3
InChIKeyKGPHCQRJECCCLT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.01
Rot. Bonds1

About 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one

2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one (PubChem CID 59946937) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one
PubChem CID59946937
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one
SMILESCc1cc(C)c(-c2[nH]n(C)c(=O)c2C)nc1C
InChIInChI=1S/C13H17N3O/c1-7-6-8(2)11(14-10(7)4)12-9(3)13(17)16(5)15-12/h6,15H,1-5H3
InChIKeyKGPHCQRJECCCLT-UHFFFAOYSA-N
XLogP2.01
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one (CID 59946937) is 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one is Cc1cc(C)c(-c2[nH]n(C)c(=O)c2C)nc1C.
What is the InChIKey of 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one?
The InChIKey is KGPHCQRJECCCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-7-6-8(2)11(14-10(7)4)12-9(3)13(17)16(5)15-12/h6,15H,1-5H3.
What are the key properties of 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one?
2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(3,5,6-trimethyl-2-pyridinyl)-1H-pyrazol-3-one is sourced from PubChem (CID 59946937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).