4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

C15H17ClN2O5S — CID 14801147

IUPAC4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COC)c2Cl)c1=O
InChIInChI=1S/C15H17ClN2O5S/c1-4-18-15(20)10(7-17-18)14(19)9-5-6-12(24(3,21)22)11(8-23-2)13(9)16/h5-7,17H,4,8H2,1-3H3
InChIKeyDQARUPFTUNQCFZ-UHFFFAOYSA-N
MW372.83 g/mol
LogP1.63
Rot. Bonds6

About 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 14801147) has the molecular formula C15H17ClN2O5S and a molecular weight of 372.83 g/mol. Its IUPAC name is 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID14801147
Molecular FormulaC15H17ClN2O5S
Molecular Weight372.83 g/mol
Exact Mass372.05
IUPAC Name4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COC)c2Cl)c1=O
InChIInChI=1S/C15H17ClN2O5S/c1-4-18-15(20)10(7-17-18)14(19)9-5-6-12(24(3,21)22)11(8-23-2)13(9)16/h5-7,17H,4,8H2,1-3H3
InChIKeyDQARUPFTUNQCFZ-UHFFFAOYSA-N
XLogP1.63
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 14801147) is 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COC)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is DQARUPFTUNQCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5S/c1-4-18-15(20)10(7-17-18)14(19)9-5-6-12(24(3,21)22)11(8-23-2)13(9)16/h5-7,17H,4,8H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 372.83 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 14801147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).