[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate

C19H24N2O6S — CID 54133401

IUPAC[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c(C)nn1C
InChIInChI=1S/C19H24N2O6S/c1-8-26-19(23)27-18-15(13(5)20-21(18)6)16(22)14-9-10(2)17(28(7,24)25)12(4)11(14)3/h9H,8H2,1-7H3
InChIKeyNVYNZWFQWLQNRO-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.82
Rot. Bonds5

About [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate

[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate (PubChem CID 54133401) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate
PubChem CID54133401
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c(C)nn1C
InChIInChI=1S/C19H24N2O6S/c1-8-26-19(23)27-18-15(13(5)20-21(18)6)16(22)14-9-10(2)17(28(7,24)25)12(4)11(14)3/h9H,8H2,1-7H3
InChIKeyNVYNZWFQWLQNRO-UHFFFAOYSA-N
XLogP2.82
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate?
The IUPAC name of [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate (CID 54133401) is [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate.
What is the SMILES notation for [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate?
The canonical SMILES for [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate is CCOC(=O)Oc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2C)c(C)nn1C.
What is the InChIKey of [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate?
The InChIKey is NVYNZWFQWLQNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-8-26-19(23)27-18-15(13(5)20-21(18)6)16(22)14-9-10(2)17(28(7,24)25)12(4)11(14)3/h9H,8H2,1-7H3.
What are the key properties of [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate?
[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate has a molecular weight of 408.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl] ethyl carbonate is sourced from PubChem (CID 54133401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).