2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol

C20H19ClN2O3S — CID 70300109

IUPAC2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol
SMILESC=C(C)c1ccc(-c2c(-c3ccc(S(=O)(=O)CCO)cc3)n[nH]c2Cl)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-13(2)14-3-5-15(6-4-14)18-19(22-23-20(18)21)16-7-9-17(10-8-16)27(25,26)12-11-24/h3-10,24H,1,11-12H2,2H3,(H,22,23)
InChIKeyWXGWQYRYRPALTB-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol

2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol (PubChem CID 70300109) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol
PubChem CID70300109
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol
SMILESC=C(C)c1ccc(-c2c(-c3ccc(S(=O)(=O)CCO)cc3)n[nH]c2Cl)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-13(2)14-3-5-15(6-4-14)18-19(22-23-20(18)21)16-7-9-17(10-8-16)27(25,26)12-11-24/h3-10,24H,1,11-12H2,2H3,(H,22,23)
InChIKeyWXGWQYRYRPALTB-UHFFFAOYSA-N
XLogP4.20
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol?
The IUPAC name of 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol (CID 70300109) is 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol is C=C(C)c1ccc(-c2c(-c3ccc(S(=O)(=O)CCO)cc3)n[nH]c2Cl)cc1.
What is the InChIKey of 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol?
The InChIKey is WXGWQYRYRPALTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-13(2)14-3-5-15(6-4-14)18-19(22-23-20(18)21)16-7-9-17(10-8-16)27(25,26)12-11-24/h3-10,24H,1,11-12H2,2H3,(H,22,23).
What are the key properties of 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol?
2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol has a molecular weight of 402.90 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-4-(4-prop-1-en-2-ylphenyl)-1H-pyrazol-3-yl]phenyl]sulfonylethanol is sourced from PubChem (CID 70300109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).