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

C17H21ClN2O6S — CID 15132946

IUPAC4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C17H21ClN2O6S/c1-10(2)20-17(22)12(9-19-20)15(21)11-5-6-13(27(4,23)24)16(14(11)18)26-8-7-25-3/h5-6,9-10,19H,7-8H2,1-4H3
InChIKeyIWEQAUJTQLSBOV-UHFFFAOYSA-N
MW416.88 g/mol
LogP2.07
Rot. Bonds8

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

4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 15132946) has the molecular formula C17H21ClN2O6S and a molecular weight of 416.88 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID15132946
Molecular FormulaC17H21ClN2O6S
Molecular Weight416.88 g/mol
Exact Mass416.08
IUPAC Name4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C17H21ClN2O6S/c1-10(2)20-17(22)12(9-19-20)15(21)11-5-6-13(27(4,23)24)16(14(11)18)26-8-7-25-3/h5-6,9-10,19H,7-8H2,1-4H3
InChIKeyIWEQAUJTQLSBOV-UHFFFAOYSA-N
XLogP2.07
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-Ethyl-5-hydroxypyrazol-4-yl)[4-mesyl-3-(2-methoxyethoxy)-2-methylphenyl]mthanone
CID 66883654
N-[2-[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenoxy]ethyl]ethanesulfonamide
CID 11441942
4-[2-chloro-4-ethylsulfonyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 11633895
4-(2-Chloro-4-methanesulfonyl-3-(2-methoxy)ethoxybenzoyl)-1-ethyl-5-hydroxypyrazole
CID 15132920
4-(2-chloro-4-methylsulfonyl-3-phenylmethoxybenzoyl)-2-ethyl-1H-pyrazol-3-one
CID 15132923
1-Ethyl-4-(2-chloro-4-methylsulfonyl-3-(3-oxetanyloxy)benzoyl)-5-hydroxypyrazole
CID 15477372
4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 15477373
4-[2-chloro-4-methylsulfonyl-3-[2-(oxetan-2-yl)ethoxy]benzoyl]-2-ethyl-1H-pyrazol-3-one
CID 15477376
4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one
CID 15477377
4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 15477378
4-[2-chloro-3-[(3-methyloxetan-3-yl)methoxy]-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 15477379
4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one
CID 23282341

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one (CID 15132946) is 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one is COCCOc1c(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-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is IWEQAUJTQLSBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O6S/c1-10(2)20-17(22)12(9-19-20)15(21)11-5-6-13(27(4,23)24)16(14(11)18)26-8-7-25-3/h5-6,9-10,19H,7-8H2,1-4H3.
What are the key properties of 4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
4-[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 416.88 g/mol, XLogP of 2.07, 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-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 15132946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).