4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one

C16H19ClN2O5S — CID 14801148

IUPAC4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C16H19ClN2O5S/c1-9(2)19-16(21)11(7-18-19)15(20)10-5-6-13(25(4,22)23)12(8-24-3)14(10)17/h5-7,9,18H,8H2,1-4H3
InChIKeyXEJPJMPHHDACPD-UHFFFAOYSA-N
MW386.86 g/mol
LogP2.19
Rot. Bonds6

About 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one

4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 14801148) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID14801148
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C16H19ClN2O5S/c1-9(2)19-16(21)11(7-18-19)15(20)10-5-6-13(25(4,22)23)12(8-24-3)14(10)17/h5-7,9,18H,8H2,1-4H3
InChIKeyXEJPJMPHHDACPD-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one (CID 14801148) is 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one is COCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is XEJPJMPHHDACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c1-9(2)19-16(21)11(7-18-19)15(20)10-5-6-13(25(4,22)23)12(8-24-3)14(10)17/h5-7,9,18H,8H2,1-4H3.
What are the key properties of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 386.86 g/mol, XLogP of 2.19, 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-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 14801148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).