N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide

C15H9F3N6OS — CID 44588937

IUPACN-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C15H9F3N6OS/c1-8-13(26-23-21-8)14(25)20-9-2-4-10(5-3-9)24-11(7-19)6-12(22-24)15(16,17)18/h2-6H,1H3,(H,20,25)
InChIKeyBKJSZUIOVOBQDB-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.17
Rot. Bonds3

About N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 44588937) has the molecular formula C15H9F3N6OS and a molecular weight of 378.34 g/mol. Its IUPAC name is N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID44588937
Molecular FormulaC15H9F3N6OS
Molecular Weight378.34 g/mol
Exact Mass378.05
IUPAC NameN-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C15H9F3N6OS/c1-8-13(26-23-21-8)14(25)20-9-2-4-10(5-3-9)24-11(7-19)6-12(22-24)15(16,17)18/h2-6H,1H3,(H,20,25)
InChIKeyBKJSZUIOVOBQDB-UHFFFAOYSA-N
XLogP3.17
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide (CID 44588937) is N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C#N)cc1.
What is the InChIKey of N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is BKJSZUIOVOBQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N6OS/c1-8-13(26-23-21-8)14(25)20-9-2-4-10(5-3-9)24-11(7-19)6-12(22-24)15(16,17)18/h2-6H,1H3,(H,20,25).
What are the key properties of N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 378.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyano-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 44588937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).