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

C18H21ClN2O6S — CID 54158764

IUPAC[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)cnn1CC
InChIInChI=1S/C18H21ClN2O6S/c1-6-21-17(27-18(23)26-7-2)13(9-20-21)15(22)12-8-10(3)16(28(5,24)25)11(4)14(12)19/h8-9H,6-7H2,1-5H3
InChIKeyOMYDXUVKHKINPT-UHFFFAOYSA-N
MW428.89 g/mol
LogP3.34
Rot. Bonds6

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

[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate (PubChem CID 54158764) has the molecular formula C18H21ClN2O6S and a molecular weight of 428.89 g/mol. Its IUPAC name is [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate
PubChem CID54158764
Molecular FormulaC18H21ClN2O6S
Molecular Weight428.89 g/mol
Exact Mass428.08
IUPAC Name[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)cnn1CC
InChIInChI=1S/C18H21ClN2O6S/c1-6-21-17(27-18(23)26-7-2)13(9-20-21)15(22)12-8-10(3)16(28(5,24)25)11(4)14(12)19/h8-9H,6-7H2,1-5H3
InChIKeyOMYDXUVKHKINPT-UHFFFAOYSA-N
XLogP3.34
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate?
The IUPAC name of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate (CID 54158764) is [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate.
What is the SMILES notation for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate?
The canonical SMILES for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate is CCOC(=O)Oc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)cnn1CC.
What is the InChIKey of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate?
The InChIKey is OMYDXUVKHKINPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6S/c1-6-21-17(27-18(23)26-7-2)13(9-20-21)15(22)12-8-10(3)16(28(5,24)25)11(4)14(12)19/h8-9H,6-7H2,1-5H3.
What are the key properties of [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate?
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate has a molecular weight of 428.89 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate is sourced from PubChem (CID 54158764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).