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

C16H19ClN2O4S2 — CID 15132906

IUPAC4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCSCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1Cl
InChIInChI=1S/C16H19ClN2O4S2/c1-4-19-16(21)11(8-18-19)15(20)10-6-7-13(25(3,22)23)12(14(10)17)9-24-5-2/h6-8,18H,4-5,9H2,1-3H3
InChIKeyNUHQJGKVKYUIFG-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.74
Rot. Bonds7

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

4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 15132906) has the molecular formula C16H19ClN2O4S2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
PubChem CID15132906
Molecular FormulaC16H19ClN2O4S2
Molecular Weight402.93 g/mol
Exact Mass402.05
IUPAC Name4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
SMILESCCSCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1Cl
InChIInChI=1S/C16H19ClN2O4S2/c1-4-19-16(21)11(8-18-19)15(20)10-6-7-13(25(3,22)23)12(14(10)17)9-24-5-2/h6-8,18H,4-5,9H2,1-3H3
InChIKeyNUHQJGKVKYUIFG-UHFFFAOYSA-N
XLogP2.74
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.74
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-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one (CID 15132906) is 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is CCSCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(CC)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
The InChIKey is NUHQJGKVKYUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S2/c1-4-19-16(21)11(8-18-19)15(20)10-6-7-13(25(3,22)23)12(14(10)17)9-24-5-2/h6-8,18H,4-5,9H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 402.93 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(ethylsulfanylmethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15132906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).