[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate

C19H12ClF7N2O5S2 — CID 22316799

IUPAC[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)cc(Cl)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H12ClF7N2O5S2/c1-9-5-10(6-12(20)17(9)34-36(32,33)19(25,26)27)14-8-16(18(22,23)24)28-29(14)11-3-4-15(13(21)7-11)35(2,30)31/h3-8H,1-2H3
InChIKeyRWELUKBHJNKCLV-UHFFFAOYSA-N
MW580.89 g/mol
LogP5.29
Rot. Bonds5

About [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate

[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate (PubChem CID 22316799) has the molecular formula C19H12ClF7N2O5S2 and a molecular weight of 580.89 g/mol. Its IUPAC name is [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate
PubChem CID22316799
Molecular FormulaC19H12ClF7N2O5S2
Molecular Weight580.89 g/mol
Exact Mass579.98
IUPAC Name[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)cc(Cl)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H12ClF7N2O5S2/c1-9-5-10(6-12(20)17(9)34-36(32,33)19(25,26)27)14-8-16(18(22,23)24)28-29(14)11-3-4-15(13(21)7-11)35(2,30)31/h3-8H,1-2H3
InChIKeyRWELUKBHJNKCLV-UHFFFAOYSA-N
XLogP5.29
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,5-Dichloro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10575436
4-[5-(3-Chloro-4-methoxy-phenyl)-3-difluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10621689
4-[5-(3-Chloro-4-methoxy-5-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10623232
1-(3,5-Difluoro-4-methylsulfonylphenyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole
CID 10278638
4-[5-(3,5-Dichloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 11583544
4-[5-(3-Chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 11690549
3-Methyl-4-[1-[4-(methylsulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl trifluoromethanesulfonate
CID 22316607
2-Methyl-4-[4-chloro-1-[3-fluoro-4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl trifluoromethanesulfonate
CID 22316650
[4-[2-(3-Fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-3-methylphenyl] trifluoromethanesulfonate
CID 22316771
2-Ethyl-4-[1-[3-fluoro-4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl trifluoromethanesulfonate
CID 22316797
2-methyl-4-[1-[3-fluoro-4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl trifluoromethanesulfonate
CID 22316867
5-(3-Chloro-4-methoxyphenyl)-3-(difluoromethyl)-1-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 22745528

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate (CID 22316799) is [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate is Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)cc(Cl)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate?
The InChIKey is RWELUKBHJNKCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF7N2O5S2/c1-9-5-10(6-12(20)17(9)34-36(32,33)19(25,26)27)14-8-16(18(22,23)24)28-29(14)11-3-4-15(13(21)7-11)35(2,30)31/h3-8H,1-2H3.
What are the key properties of [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate?
[2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate has a molecular weight of 580.89 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22316799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).