2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

C14H18F3N5OS — CID 139000075

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)C(C)c2c(C)nn(CC(F)(F)F)c2C)s1
InChIInChI=1S/C14H18F3N5OS/c1-5-10-19-20-13(24-10)18-12(23)7(2)11-8(3)21-22(9(11)4)6-14(15,16)17/h7H,5-6H2,1-4H3,(H,18,20,23)
InChIKeyLDURFRFCXXACMG-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.22
Rot. Bonds5

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 139000075) has the molecular formula C14H18F3N5OS and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID139000075
Molecular FormulaC14H18F3N5OS
Molecular Weight361.39 g/mol
Exact Mass361.12
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCc1nnc(NC(=O)C(C)c2c(C)nn(CC(F)(F)F)c2C)s1
InChIInChI=1S/C14H18F3N5OS/c1-5-10-19-20-13(24-10)18-12(23)7(2)11-8(3)21-22(9(11)4)6-14(15,16)17/h7H,5-6H2,1-4H3,(H,18,20,23)
InChIKeyLDURFRFCXXACMG-UHFFFAOYSA-N
XLogP3.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide (CID 139000075) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is CCc1nnc(NC(=O)C(C)c2c(C)nn(CC(F)(F)F)c2C)s1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is LDURFRFCXXACMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5OS/c1-5-10-19-20-13(24-10)18-12(23)7(2)11-8(3)21-22(9(11)4)6-14(15,16)17/h7H,5-6H2,1-4H3,(H,18,20,23).
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 361.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 139000075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).