5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C16H13F3N4O4S — CID 138557270

IUPAC5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)NS(C)(=O)=O
InChIInChI=1S/C16H13F3N4O4S/c1-8-10(14(24)22-28(2,26)27)15(25)23-13(20-8)11(9-6-4-3-5-7-9)12(21-23)16(17,18)19/h3-7,21H,1-2H3,(H,22,24)
InChIKeyIWYQJTXASDBHOY-UHFFFAOYSA-N
MW414.37 g/mol
LogP1.71
Rot. Bonds3

About 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138557270) has the molecular formula C16H13F3N4O4S and a molecular weight of 414.37 g/mol. Its IUPAC name is 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138557270
Molecular FormulaC16H13F3N4O4S
Molecular Weight414.37 g/mol
Exact Mass414.06
IUPAC Name5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)NS(C)(=O)=O
InChIInChI=1S/C16H13F3N4O4S/c1-8-10(14(24)22-28(2,26)27)15(25)23-13(20-8)11(9-6-4-3-5-7-9)12(21-23)16(17,18)19/h3-7,21H,1-2H3,(H,22,24)
InChIKeyIWYQJTXASDBHOY-UHFFFAOYSA-N
XLogP1.71
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 138557270) is 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1C(=O)NS(C)(=O)=O.
What is the InChIKey of 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IWYQJTXASDBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S/c1-8-10(14(24)22-28(2,26)27)15(25)23-13(20-8)11(9-6-4-3-5-7-9)12(21-23)16(17,18)19/h3-7,21H,1-2H3,(H,22,24).
What are the key properties of 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 414.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-methylsulfonyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138557270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).