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

C15H15ClN2O6S — CID 15477373

IUPAC4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2Cl)c1=O
InChIInChI=1S/C15H15ClN2O6S/c1-18-15(20)10(5-17-18)13(19)9-3-4-11(25(2,21)22)14(12(9)16)24-8-6-23-7-8/h3-5,8,17H,6-7H2,1-2H3
InChIKeyHDICYPPVYAYDDM-UHFFFAOYSA-N
MW386.81 g/mol
LogP0.78
Rot. Bonds5

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

4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 15477373) has the molecular formula C15H15ClN2O6S and a molecular weight of 386.81 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID15477373
Molecular FormulaC15H15ClN2O6S
Molecular Weight386.81 g/mol
Exact Mass386.03
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(OC3COC3)c2Cl)c1=O
InChIInChI=1S/C15H15ClN2O6S/c1-18-15(20)10(5-17-18)13(19)9-3-4-11(25(2,21)22)14(12(9)16)24-8-6-23-7-8/h3-5,8,17H,6-7H2,1-2H3
InChIKeyHDICYPPVYAYDDM-UHFFFAOYSA-N
XLogP0.78
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 50.78
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-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one (CID 15477373) is 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[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-methyl-1H-pyrazol-3-one?
The InChIKey is HDICYPPVYAYDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O6S/c1-18-15(20)10(5-17-18)13(19)9-3-4-11(25(2,21)22)14(12(9)16)24-8-6-23-7-8/h3-5,8,17H,6-7H2,1-2H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 386.81 g/mol, XLogP of 0.78, 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-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 15477373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).