N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C12H14F3N5OS — CID 87008810

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCc1nnc(NC(=O)c2cn(C)nc2C(F)(F)F)s1
InChIInChI=1S/C12H14F3N5OS/c1-3-4-5-8-17-18-11(22-8)16-10(21)7-6-20(2)19-9(7)12(13,14)15/h6H,3-5H2,1-2H3,(H,16,18,21)
InChIKeyRHPCDZITKIAVBI-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.89
Rot. Bonds5

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008810) has the molecular formula C12H14F3N5OS and a molecular weight of 333.34 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008810
Molecular FormulaC12H14F3N5OS
Molecular Weight333.34 g/mol
Exact Mass333.09
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCc1nnc(NC(=O)c2cn(C)nc2C(F)(F)F)s1
InChIInChI=1S/C12H14F3N5OS/c1-3-4-5-8-17-18-11(22-8)16-10(21)7-6-20(2)19-9(7)12(13,14)15/h6H,3-5H2,1-2H3,(H,16,18,21)
InChIKeyRHPCDZITKIAVBI-UHFFFAOYSA-N
XLogP2.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(tetrazol-1-yl)benzamide
CID 51153622
2,4,5-trimethoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8933648
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 26197220
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylfuran-3-carboxamide
CID 31039084
2-bromo-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 18198071
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dichlorobenzamide
CID 26197202
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
CID 40535473
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78889853
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
2,3,4-trifluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 108808572
1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 110484349
N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
CID 3099838

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008810) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCCCc1nnc(NC(=O)c2cn(C)nc2C(F)(F)F)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RHPCDZITKIAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5OS/c1-3-4-5-8-17-18-11(22-8)16-10(21)7-6-20(2)19-9(7)12(13,14)15/h6H,3-5H2,1-2H3,(H,16,18,21).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 333.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).