4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C16H19ClN2O6S — CID 15132920

IUPAC4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2Cl)c1=O
InChIInChI=1S/C16H19ClN2O6S/c1-4-19-16(21)11(9-18-19)14(20)10-5-6-12(26(3,22)23)15(13(10)17)25-8-7-24-2/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyPANJYYJIYAQQRF-UHFFFAOYSA-N
MW402.86 g/mol
LogP1.51
Rot. Bonds8

About 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 15132920) has the molecular formula C16H19ClN2O6S and a molecular weight of 402.86 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID15132920
Molecular FormulaC16H19ClN2O6S
Molecular Weight402.86 g/mol
Exact Mass402.07
IUPAC Name4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2Cl)c1=O
InChIInChI=1S/C16H19ClN2O6S/c1-4-19-16(21)11(9-18-19)14(20)10-5-6-12(26(3,22)23)15(13(10)17)25-8-7-24-2/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyPANJYYJIYAQQRF-UHFFFAOYSA-N
XLogP1.51
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-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-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 15132920) is 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is PANJYYJIYAQQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O6S/c1-4-19-16(21)11(9-18-19)14(20)10-5-6-12(26(3,22)23)15(13(10)17)25-8-7-24-2/h5-6,9,18H,4,7-8H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 402.86 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15132920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).