3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol

C20H18BrF3N2O4S — CID 70299712

IUPAC3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol
SMILESCOc1cc(-c2c(-c3ccc(S(=O)(=O)CCCO)cc3)n[nH]c2C(F)(F)F)ccc1Br
InChIInChI=1S/C20H18BrF3N2O4S/c1-30-16-11-13(5-8-15(16)21)17-18(25-26-19(17)20(22,23)24)12-3-6-14(7-4-12)31(28,29)10-2-9-27/h3-8,11,27H,2,9-10H2,1H3,(H,25,26)
InChIKeySCIZYQHEXZZWDQ-UHFFFAOYSA-N
MW519.34 g/mol
LogP4.69
Rot. Bonds7

About 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol

3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol (PubChem CID 70299712) has the molecular formula C20H18BrF3N2O4S and a molecular weight of 519.34 g/mol. Its IUPAC name is 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol
PubChem CID70299712
Molecular FormulaC20H18BrF3N2O4S
Molecular Weight519.34 g/mol
Exact Mass518.01
IUPAC Name3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol
SMILESCOc1cc(-c2c(-c3ccc(S(=O)(=O)CCCO)cc3)n[nH]c2C(F)(F)F)ccc1Br
InChIInChI=1S/C20H18BrF3N2O4S/c1-30-16-11-13(5-8-15(16)21)17-18(25-26-19(17)20(22,23)24)12-3-6-14(7-4-12)31(28,29)10-2-9-27/h3-8,11,27H,2,9-10H2,1H3,(H,25,26)
InChIKeySCIZYQHEXZZWDQ-UHFFFAOYSA-N
XLogP4.69
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.34
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol (CID 70299712) is 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol is COc1cc(-c2c(-c3ccc(S(=O)(=O)CCCO)cc3)n[nH]c2C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol?
The InChIKey is SCIZYQHEXZZWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O4S/c1-30-16-11-13(5-8-15(16)21)17-18(25-26-19(17)20(22,23)24)12-3-6-14(7-4-12)31(28,29)10-2-9-27/h3-8,11,27H,2,9-10H2,1H3,(H,25,26).
What are the key properties of 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol?
3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol has a molecular weight of 519.34 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-bromo-3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 70299712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).