[5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride

C22H19ClF3N3O3S — CID 22316908

IUPAC[5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)cc1CN.Cl
InChIInChI=1S/C22H18F3N3O3S.ClH/c1-32(29,30)20-9-8-17(11-16(20)13-26)28-18(12-21(27-28)22(23,24)25)14-4-6-15(7-5-14)19-3-2-10-31-19;/h2-12H,13,26H2,1H3;1H
InChIKeyWVUJOPXIHAHXHI-UHFFFAOYSA-N
MW497.93 g/mol
LogP5.10
Rot. Bonds5

About [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride

[5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride (PubChem CID 22316908) has the molecular formula C22H19ClF3N3O3S and a molecular weight of 497.93 g/mol. Its IUPAC name is [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride
PubChem CID22316908
Molecular FormulaC22H19ClF3N3O3S
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC Name[5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)cc1CN.Cl
InChIInChI=1S/C22H18F3N3O3S.ClH/c1-32(29,30)20-9-8-17(11-16(20)13-26)28-18(12-21(27-28)22(23,24)25)14-4-6-15(7-5-14)19-3-2-10-31-19;/h2-12H,13,26H2,1H3;1H
InChIKeyWVUJOPXIHAHXHI-UHFFFAOYSA-N
XLogP5.10
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 22316649
1-(3-fluoro-4-methylsulfonylphenyl)-5-[4-(furan-2-yl)phenyl]-N,N-dimethylpyrazole-3-carboxamide
CID 22316879
2-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonamide
CID 22313838
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
1-(4-fluorophenyl)-5-(furan-2-yl)-3-(trifluoromethyl)pyrazole
CID 155676510
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole
CID 59925887
ethyl 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 177207537
2-[4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 15908407

Frequently Asked Questions

What is the IUPAC name of [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride?
The IUPAC name of [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride (CID 22316908) is [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride.
What is the SMILES notation for [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride?
The canonical SMILES for [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)cc2)cc1CN.Cl.
What is the InChIKey of [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride?
The InChIKey is WVUJOPXIHAHXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S.ClH/c1-32(29,30)20-9-8-17(11-16(20)13-26)28-18(12-21(27-28)22(23,24)25)14-4-6-15(7-5-14)19-3-2-10-31-19;/h2-12H,13,26H2,1H3;1H.
What are the key properties of [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride?
[5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride has a molecular weight of 497.93 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylsulfonylphenyl]methanamine;hydrochloride is sourced from PubChem (CID 22316908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).