5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C22H18F3N5OS — CID 55514552

IUPAC5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5OS/c1-14-19(13-27-30(14)17-5-3-4-15(12-17)22(23,24)25)20(31)28-16-6-8-18(9-7-16)32-21-26-10-11-29(21)2/h3-13H,1-2H3,(H,28,31)
InChIKeyUGFOEVYCAPQHDS-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.34
Rot. Bonds5

About 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55514552) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55514552
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5OS/c1-14-19(13-27-30(14)17-5-3-4-15(12-17)22(23,24)25)20(31)28-16-6-8-18(9-7-16)32-21-26-10-11-29(21)2/h3-13H,1-2H3,(H,28,31)
InChIKeyUGFOEVYCAPQHDS-UHFFFAOYSA-N
XLogP5.34
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-carbamimidoylphenyl)-N-[4-(1H-imidazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 18549509
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293963
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146293969
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 146293970
N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
CID 146293971
3-(4-fluorophenyl)-N-[3-(1-imidazolyl)propyl]-1-phenyl-4-pyrazolecarboxamide
CID 2999040
1-(4-Fluorophenyl)-3-methyl-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carboxamide
CID 16022009
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 16029599
N-(2,5-difluorophenyl)-6-(4-fluorophenyl)-3-methylimidazo[2,1-b]thiazole-2-carboxamide
CID 16029650
N-(3-imidazol-1-ylpropyl)-1,3-diphenylpyrazole-4-carboxamide
CID 2999655
6-(4-fluorophenyl)-3-methyl-N-(pyridin-4-yl)imidazo[2,1-b]thiazole-2-carboxamide
CID 5310045
(E)-N-(3-imidazol-1-ylpropyl)-3-[1-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazol-4-yl]prop-2-enamide
CID 145981494

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55514552) is 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is UGFOEVYCAPQHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-14-19(13-27-30(14)17-5-3-4-15(12-17)22(23,24)25)20(31)28-16-6-8-18(9-7-16)32-21-26-10-11-29(21)2/h3-13H,1-2H3,(H,28,31).
What are the key properties of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55514552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).