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

C16H17ClN2O6S — CID 15477372

IUPAC4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2Cl)c1=O
InChIInChI=1S/C16H17ClN2O6S/c1-3-19-16(21)11(6-18-19)14(20)10-4-5-12(26(2,22)23)15(13(10)17)25-9-7-24-8-9/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyQCBQCDCJBSPORB-UHFFFAOYSA-N
MW400.84 g/mol
LogP1.26
Rot. Bonds6

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

4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 15477372) 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-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID15477372
Molecular FormulaC16H17ClN2O6S
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2Cl)c1=O
InChIInChI=1S/C16H17ClN2O6S/c1-3-19-16(21)11(6-18-19)14(20)10-4-5-12(26(2,22)23)15(13(10)17)25-9-7-24-8-9/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyQCBQCDCJBSPORB-UHFFFAOYSA-N
XLogP1.26
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 51.26
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-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one (CID 15477372) is 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is QCBQCDCJBSPORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S/c1-3-19-16(21)11(6-18-19)14(20)10-4-5-12(26(2,22)23)15(13(10)17)25-9-7-24-8-9/h4-6,9,18H,3,7-8H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 400.84 g/mol, XLogP of 1.26, 6 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-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15477372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).