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

C22H18F3N5OS — CID 52810746

IUPAC5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2Sc2nccn2C)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5OS/c1-14-17(13-27-30(14)16-7-5-6-15(12-16)22(23,24)25)20(31)28-18-8-3-4-9-19(18)32-21-26-10-11-29(21)2/h3-13H,1-2H3,(H,28,31)
InChIKeyZHBRCKGVPDITFR-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.34
Rot. Bonds5

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

5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 52810746) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID52810746
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2Sc2nccn2C)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5OS/c1-14-17(13-27-30(14)16-7-5-6-15(12-16)22(23,24)25)20(31)28-18-8-3-4-9-19(18)32-21-26-10-11-29(21)2/h3-13H,1-2H3,(H,28,31)
InChIKeyZHBRCKGVPDITFR-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 52810746) is 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2Sc2nccn2C)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is ZHBRCKGVPDITFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-14-17(13-27-30(14)16-7-5-6-15(12-16)22(23,24)25)20(31)28-18-8-3-4-9-19(18)32-21-26-10-11-29(21)2/h3-13H,1-2H3,(H,28,31).
What are the key properties of 5-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-methyl-N-[2-(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-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 52810746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).