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

C22H18F3N5OS — CID 55497907

IUPACN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc(Sc4nccn4C)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N5OS/c1-14-3-7-16(8-4-14)30-19(22(23,24)25)18(13-27-30)20(31)28-15-5-9-17(10-6-15)32-21-26-11-12-29(21)2/h3-13H,1-2H3,(H,28,31)
InChIKeyYNDCMVLJYZZORP-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.34
Rot. Bonds5

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

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55497907) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55497907
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3ccc(Sc4nccn4C)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N5OS/c1-14-3-7-16(8-4-14)30-19(22(23,24)25)18(13-27-30)20(31)28-15-5-9-17(10-6-15)32-21-26-11-12-29(21)2/h3-13H,1-2H3,(H,28,31)
InChIKeyYNDCMVLJYZZORP-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

Analyze N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55497907) is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3ccc(Sc4nccn4C)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YNDCMVLJYZZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c1-14-3-7-16(8-4-14)30-19(22(23,24)25)18(13-27-30)20(31)28-15-5-9-17(10-6-15)32-21-26-11-12-29(21)2/h3-13H,1-2H3,(H,28,31).
What are the key properties of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)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 N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55497907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).