4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C16H19ClN2O5S — CID 134431671

IUPAC4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C16H19ClN2O5S/c1-5-24-8-11-12(25(4,22)23)7-6-10(14(11)17)15(20)13-9(2)18-19(3)16(13)21/h6-7,18H,5,8H2,1-4H3
InChIKeyJEFFFOJALHDMMI-UHFFFAOYSA-N
MW386.86 g/mol
LogP1.85
Rot. Bonds6

About 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 134431671) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID134431671
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C16H19ClN2O5S/c1-5-24-8-11-12(25(4,22)23)7-6-10(14(11)17)15(20)13-9(2)18-19(3)16(13)21/h6-7,18H,5,8H2,1-4H3
InChIKeyJEFFFOJALHDMMI-UHFFFAOYSA-N
XLogP1.85
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 134431671) is 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is CCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C)[nH]n(C)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is JEFFFOJALHDMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c1-5-24-8-11-12(25(4,22)23)7-6-10(14(11)17)15(20)13-9(2)18-19(3)16(13)21/h6-7,18H,5,8H2,1-4H3.
What are the key properties of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 386.86 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 134431671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).