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

C17H14F3N5O2S — CID 24622193

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C17H14F3N5O2S/c1-27-12-8-25(11-4-2-3-10(7-11)17(18,19)20)24-13(12)14(26)21-16-23-22-15(28-16)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,21,23,26)
InChIKeyMOLFQWZXBAWHBT-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.88
Rot. Bonds5

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

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 24622193) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID24622193
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C17H14F3N5O2S/c1-27-12-8-25(11-4-2-3-10(7-11)17(18,19)20)24-13(12)14(26)21-16-23-22-15(28-16)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,21,23,26)
InChIKeyMOLFQWZXBAWHBT-UHFFFAOYSA-N
XLogP3.88
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 24622193) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is MOLFQWZXBAWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c1-27-12-8-25(11-4-2-3-10(7-11)17(18,19)20)24-13(12)14(26)21-16-23-22-15(28-16)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,21,23,26).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 24622193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).