methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate

C18H17ClN2O4S — CID 124928047

IUPACmethyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C18H17ClN2O4S/c1-25-18(22)12-26(23,24)16-8-6-15(7-9-16)21-11-10-17(20-21)13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3
InChIKeyVRXOEUCXQWZKLF-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate

methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate (PubChem CID 124928047) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate
PubChem CID124928047
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Namemethyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C18H17ClN2O4S/c1-25-18(22)12-26(23,24)16-8-6-15(7-9-16)21-11-10-17(20-21)13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3
InChIKeyVRXOEUCXQWZKLF-UHFFFAOYSA-N
XLogP2.90
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate (CID 124928047) is methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate?
The InChIKey is VRXOEUCXQWZKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-25-18(22)12-26(23,24)16-8-6-15(7-9-16)21-11-10-17(20-21)13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3.
What are the key properties of methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate?
methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate has a molecular weight of 392.86 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylacetate is sourced from PubChem (CID 124928047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).