2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate

C20H19ClN2O5S — CID 70300159

IUPAC2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate
SMILESCOc1ccc(-c2cc(-c3ccc(S(=O)(=O)CCOC(C)=O)cc3)[nH]n2)cc1Cl
InChIInChI=1S/C20H19ClN2O5S/c1-13(24)28-9-10-29(25,26)16-6-3-14(4-7-16)18-12-19(23-22-18)15-5-8-20(27-2)17(21)11-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)
InChIKeySFMWYTDYEDRRCX-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.74
Rot. Bonds7

About 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate

2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate (PubChem CID 70300159) has the molecular formula C20H19ClN2O5S and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate
PubChem CID70300159
Molecular FormulaC20H19ClN2O5S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC Name2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate
SMILESCOc1ccc(-c2cc(-c3ccc(S(=O)(=O)CCOC(C)=O)cc3)[nH]n2)cc1Cl
InChIInChI=1S/C20H19ClN2O5S/c1-13(24)28-9-10-29(25,26)16-6-3-14(4-7-16)18-12-19(23-22-18)15-5-8-20(27-2)17(21)11-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)
InChIKeySFMWYTDYEDRRCX-UHFFFAOYSA-N
XLogP3.74
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 82049211
[4-[5-(3-chloro-4-methoxyphenyl)imidazol-1-yl]phenyl]sulfonylmethyl acetate
CID 11015325
5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one
CID 82446359
1-(3-chloro-4-methoxyphenyl)sulfonylethanone
CID 117037093
2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate
CID 86592570
(Z)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]phenyl]prop-2-enoic acid
CID 141302639
1-[2-chloro-4-(3-chloro-4-methoxyphenyl)phenyl]ethanone
CID 82779649
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 9438977
3-(3-chloro-4-methoxyphenyl)-5-[(cyclopropylamino)methyl]-1H-pyridazin-6-one
CID 82446346
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)propanamide
CID 110410741

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate?
The IUPAC name of 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate (CID 70300159) is 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate.
What is the SMILES notation for 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate?
The canonical SMILES for 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate is COc1ccc(-c2cc(-c3ccc(S(=O)(=O)CCOC(C)=O)cc3)[nH]n2)cc1Cl.
What is the InChIKey of 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate?
The InChIKey is SFMWYTDYEDRRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5S/c1-13(24)28-9-10-29(25,26)16-6-3-14(4-7-16)18-12-19(23-22-18)15-5-8-20(27-2)17(21)11-15/h3-8,11-12H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate?
2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate has a molecular weight of 434.90 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-4-methoxyphenyl)-1H-pyrazol-5-yl]phenyl]sulfonylethyl acetate is sourced from PubChem (CID 70300159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).