1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole

C19H18F3N3O2S — CID 90721478

IUPAC1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESC=S(N)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-12-4-5-13(10-17(12)27-2)16-11-18(19(20,21)22)24-25(16)14-6-8-15(9-7-14)28(3,23)26/h4-11H,3H2,1-2H3,(H2,23,26)
InChIKeyJBPOVWAQLKRJSA-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.82
Rot. Bonds4

About 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole

1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 90721478) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID90721478
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESC=S(N)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-12-4-5-13(10-17(12)27-2)16-11-18(19(20,21)22)24-25(16)14-6-8-15(9-7-14)28(3,23)26/h4-11H,3H2,1-2H3,(H2,23,26)
InChIKeyJBPOVWAQLKRJSA-UHFFFAOYSA-N
XLogP3.82
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
4-[5-(4-methoxy-3-prop-1-enylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54246153
5-(3-ethyl-4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 18338144
4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol
CID 136639545
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 89290219
2-[2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]anilino]propanoic acid
CID 11562466
4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
CID 143009192
2-methyl-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 89423560
5-(4-methoxyphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 57334325
5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 22086569

Frequently Asked Questions

What is the IUPAC name of 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole (CID 90721478) is 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole is C=S(N)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)c(OC)c2)cc1.
What is the InChIKey of 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is JBPOVWAQLKRJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-12-4-5-13(10-17(12)27-2)16-11-18(19(20,21)22)24-25(16)14-6-8-15(9-7-14)28(3,23)26/h4-11H,3H2,1-2H3,(H2,23,26).
What are the key properties of 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole?
1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 409.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90721478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).