4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C16H17ClN2O6S — CID 15477378

IUPAC4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(OC2COC2)c1Cl
InChIInChI=1S/C16H17ClN2O6S/c1-8-12(16(21)19(2)18-8)14(20)10-4-5-11(26(3,22)23)15(13(10)17)25-9-6-24-7-9/h4-5,9,18H,6-7H2,1-3H3
InChIKeyGCSCBMGGVWECEL-UHFFFAOYSA-N
MW400.84 g/mol
LogP1.09
Rot. Bonds5

About 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 15477378) has the molecular formula C16H17ClN2O6S and a molecular weight of 400.84 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID15477378
Molecular FormulaC16H17ClN2O6S
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(OC2COC2)c1Cl
InChIInChI=1S/C16H17ClN2O6S/c1-8-12(16(21)19(2)18-8)14(20)10-4-5-11(26(3,22)23)15(13(10)17)25-9-6-24-7-9/h4-5,9,18H,6-7H2,1-3H3
InChIKeyGCSCBMGGVWECEL-UHFFFAOYSA-N
XLogP1.09
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 15477378) is 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(OC2COC2)c1Cl.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is GCSCBMGGVWECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S/c1-8-12(16(21)19(2)18-8)14(20)10-4-5-11(26(3,22)23)15(13(10)17)25-9-6-24-7-9/h4-5,9,18H,6-7H2,1-3H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 400.84 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15477378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).