5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide

C12H11F3N4OS — CID 69138428

IUPAC5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccccc2SC(F)(F)F)c1N
InChIInChI=1S/C12H11F3N4OS/c1-19-10(16)7(6-17-19)11(20)18-8-4-2-3-5-9(8)21-12(13,14)15/h2-6H,16H2,1H3,(H,18,20)
InChIKeyYIMNMOKXDCUYQT-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.87
Rot. Bonds3

About 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide

5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide (PubChem CID 69138428) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide
PubChem CID69138428
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC Name5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)Nc2ccccc2SC(F)(F)F)c1N
InChIInChI=1S/C12H11F3N4OS/c1-19-10(16)7(6-17-19)11(20)18-8-4-2-3-5-9(8)21-12(13,14)15/h2-6H,16H2,1H3,(H,18,20)
InChIKeyYIMNMOKXDCUYQT-UHFFFAOYSA-N
XLogP2.87
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide (CID 69138428) is 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)Nc2ccccc2SC(F)(F)F)c1N.
What is the InChIKey of 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is YIMNMOKXDCUYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-19-10(16)7(6-17-19)11(20)18-8-4-2-3-5-9(8)21-12(13,14)15/h2-6H,16H2,1H3,(H,18,20).
What are the key properties of 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide?
5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 316.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-N-[2-(trifluoromethylsulfanyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 69138428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).