2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one

C20H25N5O6S — CID 20763002

IUPAC2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCn3nc(C)n(C)c3=O)c2C)c1=O
InChIInChI=1S/C20H25N5O6S/c1-6-24-19(27)15(11-21-24)17(26)14-7-8-16(32(5,29)30)18(12(14)2)31-10-9-25-20(28)23(4)13(3)22-25/h7-8,11,21H,6,9-10H2,1-5H3
InChIKeyGSGGVBNSDLCQDM-UHFFFAOYSA-N
MW463.52 g/mol
LogP0.42
Rot. Bonds8

About 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one

2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 20763002) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID20763002
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Name2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCn3nc(C)n(C)c3=O)c2C)c1=O
InChIInChI=1S/C20H25N5O6S/c1-6-24-19(27)15(11-21-24)17(26)14-7-8-16(32(5,29)30)18(12(14)2)31-10-9-25-20(28)23(4)13(3)22-25/h7-8,11,21H,6,9-10H2,1-5H3
InChIKeyGSGGVBNSDLCQDM-UHFFFAOYSA-N
XLogP0.42
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 20763002) is 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCn3nc(C)n(C)c3=O)c2C)c1=O.
What is the InChIKey of 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is GSGGVBNSDLCQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-6-24-19(27)15(11-21-24)17(26)14-7-8-16(32(5,29)30)18(12(14)2)31-10-9-25-20(28)23(4)13(3)22-25/h7-8,11,21H,6,9-10H2,1-5H3.
What are the key properties of 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 463.52 g/mol, XLogP of 0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methyl-6-methylsulfonylphenoxy]ethyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20763002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).