2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C11H11ClF3N5OS — CID 4770126

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)s1
InChIInChI=1S/C11H11ClF3N5OS/c1-4-7(12)8(11(13,14)15)19-20(4)5(2)9(21)16-10-18-17-6(3)22-10/h5H,1-3H3,(H,16,18,21)
InChIKeyJBXKHKSGUFDLQS-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.22
Rot. Bonds3

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 4770126) has the molecular formula C11H11ClF3N5OS and a molecular weight of 353.76 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID4770126
Molecular FormulaC11H11ClF3N5OS
Molecular Weight353.76 g/mol
Exact Mass353.03
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)s1
InChIInChI=1S/C11H11ClF3N5OS/c1-4-7(12)8(11(13,14)15)19-20(4)5(2)9(21)16-10-18-17-6(3)22-10/h5H,1-3H3,(H,16,18,21)
InChIKeyJBXKHKSGUFDLQS-UHFFFAOYSA-N
XLogP3.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
CID 19531891
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide
CID 19532076
(2S)-N-(4-acetylphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 39854340
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4769596
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 19531870
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280778
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19531974
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
CID 19531941
2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19531851
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19532027
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
CID 110279312
ethyl (2R)-2-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-sulfanylpropanoate
CID 19531877

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 4770126) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)s1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is JBXKHKSGUFDLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N5OS/c1-4-7(12)8(11(13,14)15)19-20(4)5(2)9(21)16-10-18-17-6(3)22-10/h5H,1-3H3,(H,16,18,21).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 353.76 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 4770126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).