4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide

C21H16F3N5OS — CID 44588901

IUPAC4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NC(=O)c3snnc3C)cc2)cc1
InChIInChI=1S/C21H16F3N5OS/c1-12-3-5-14(6-4-12)17-11-18(21(22,23)24)27-29(17)16-9-7-15(8-10-16)25-20(30)19-13(2)26-28-31-19/h3-11H,1-2H3,(H,25,30)
InChIKeyYNLBCLWXRMLENX-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.28
Rot. Bonds4

About 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide

4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide (PubChem CID 44588901) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide
PubChem CID44588901
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NC(=O)c3snnc3C)cc2)cc1
InChIInChI=1S/C21H16F3N5OS/c1-12-3-5-14(6-4-12)17-11-18(21(22,23)24)27-29(17)16-9-7-15(8-10-16)25-20(30)19-13(2)26-28-31-19/h3-11H,1-2H3,(H,25,30)
InChIKeyYNLBCLWXRMLENX-UHFFFAOYSA-N
XLogP5.28
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide (CID 44588901) is 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NC(=O)c3snnc3C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide?
The InChIKey is YNLBCLWXRMLENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-12-3-5-14(6-4-12)17-11-18(21(22,23)24)27-29(17)16-9-7-15(8-10-16)25-20(30)19-13(2)26-28-31-19/h3-11H,1-2H3,(H,25,30).
What are the key properties of 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide?
4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 44588901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).