N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C18H9F6N5OS2 — CID 55922112

IUPACN-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccsc2)s1)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C18H9F6N5OS2/c19-17(20,21)10-2-1-3-11(6-10)29-13(18(22,23)24)12(7-25-29)14(30)26-16-28-27-15(32-16)9-4-5-31-8-9/h1-8H,(H,26,28,30)
InChIKeyJULDZROVPYATGN-UHFFFAOYSA-N
MW489.43 g/mol
LogP5.74
Rot. Bonds4

About N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55922112) has the molecular formula C18H9F6N5OS2 and a molecular weight of 489.43 g/mol. Its IUPAC name is N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55922112
Molecular FormulaC18H9F6N5OS2
Molecular Weight489.43 g/mol
Exact Mass489.02
IUPAC NameN-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccsc2)s1)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C18H9F6N5OS2/c19-17(20,21)10-2-1-3-11(6-10)29-13(18(22,23)24)12(7-25-29)14(30)26-16-28-27-15(32-16)9-4-5-31-8-9/h1-8H,(H,26,28,30)
InChIKeyJULDZROVPYATGN-UHFFFAOYSA-N
XLogP5.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 24666406
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
N-pyridin-2-yl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 32699923
N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-2-(trifluoromethyl)benzamide
CID 47066424
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55577902
N'-(4-chlorobenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 24663557
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628

Frequently Asked Questions

What is the IUPAC name of N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55922112) is N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is O=C(Nc1nnc(-c2ccsc2)s1)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is JULDZROVPYATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N5OS2/c19-17(20,21)10-2-1-3-11(6-10)29-13(18(22,23)24)12(7-25-29)14(30)26-16-28-27-15(32-16)9-4-5-31-8-9/h1-8H,(H,26,28,30).
What are the key properties of N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 489.43 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55922112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).