5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide

C14H14F4N4OS — CID 90242688

IUPAC5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cnn(C)c2N)cc1SCC(F)(F)F
InChIInChI=1S/C14H14F4N4OS/c1-7-3-9(15)10(4-11(7)24-6-14(16,17)18)21-13(23)8-5-20-22(2)12(8)19/h3-5H,6,19H2,1-2H3,(H,21,23)
InChIKeyFZRWVJNQGQJMNM-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.36
Rot. Bonds4

About 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide

5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 90242688) has the molecular formula C14H14F4N4OS and a molecular weight of 362.35 g/mol. Its IUPAC name is 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID90242688
Molecular FormulaC14H14F4N4OS
Molecular Weight362.35 g/mol
Exact Mass362.08
IUPAC Name5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cnn(C)c2N)cc1SCC(F)(F)F
InChIInChI=1S/C14H14F4N4OS/c1-7-3-9(15)10(4-11(7)24-6-14(16,17)18)21-13(23)8-5-20-22(2)12(8)19/h3-5H,6,19H2,1-2H3,(H,21,23)
InChIKeyFZRWVJNQGQJMNM-UHFFFAOYSA-N
XLogP3.36
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide (CID 90242688) is 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide is Cc1cc(F)c(NC(=O)c2cnn(C)c2N)cc1SCC(F)(F)F.
What is the InChIKey of 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is FZRWVJNQGQJMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N4OS/c1-7-3-9(15)10(4-11(7)24-6-14(16,17)18)21-13(23)8-5-20-22(2)12(8)19/h3-5H,6,19H2,1-2H3,(H,21,23).
What are the key properties of 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 362.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 90242688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).