4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one

C18H21ClN2O6S — CID 23282341

IUPAC4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one
SMILESCCn1[nH]c(C)c(C(=O)c2ccc(S(C)(=O)=O)c(OCC3CCO3)c2Cl)c1=O
InChIInChI=1S/C18H21ClN2O6S/c1-4-21-18(23)14(10(2)20-21)16(22)12-5-6-13(28(3,24)25)17(15(12)19)27-9-11-7-8-26-11/h5-6,11,20H,4,7-9H2,1-3H3
InChIKeyBZWCHVFMHXBVED-UHFFFAOYSA-N
MW428.89 g/mol
LogP1.96
Rot. Bonds7

About 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one (PubChem CID 23282341) has the molecular formula C18H21ClN2O6S and a molecular weight of 428.89 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one
PubChem CID23282341
Molecular FormulaC18H21ClN2O6S
Molecular Weight428.89 g/mol
Exact Mass428.08
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one
SMILESCCn1[nH]c(C)c(C(=O)c2ccc(S(C)(=O)=O)c(OCC3CCO3)c2Cl)c1=O
InChIInChI=1S/C18H21ClN2O6S/c1-4-21-18(23)14(10(2)20-21)16(22)12-5-6-13(28(3,24)25)17(15(12)19)27-9-11-7-8-26-11/h5-6,11,20H,4,7-9H2,1-3H3
InChIKeyBZWCHVFMHXBVED-UHFFFAOYSA-N
XLogP1.96
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 51.96
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-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one (CID 23282341) is 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one is CCn1[nH]c(C)c(C(=O)c2ccc(S(C)(=O)=O)c(OCC3CCO3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is BZWCHVFMHXBVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6S/c1-4-21-18(23)14(10(2)20-21)16(22)12-5-6-13(28(3,24)25)17(15(12)19)27-9-11-7-8-26-11/h5-6,11,20H,4,7-9H2,1-3H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 428.89 g/mol, XLogP of 1.96, 7 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-2-ylmethoxy)benzoyl]-2-ethyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 23282341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).