N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H16F6N4O4S — CID 11526919

IUPACN-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)CCO)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C23H16F6N4O4S/c24-22(25,26)14-6-4-13(5-7-14)18-11-19(23(27,28)29)33-20(32-18)17(12-30-33)21(35)31-15-2-1-3-16(10-15)38(36,37)9-8-34/h1-7,10-12,34H,8-9H2,(H,31,35)
InChIKeyMUAYKZLUMJAOJG-UHFFFAOYSA-N
MW558.46 g/mol
LogP4.45
Rot. Bonds6

About N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 11526919) has the molecular formula C23H16F6N4O4S and a molecular weight of 558.46 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID11526919
Molecular FormulaC23H16F6N4O4S
Molecular Weight558.46 g/mol
Exact Mass558.08
IUPAC NameN-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)CCO)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C23H16F6N4O4S/c24-22(25,26)14-6-4-13(5-7-14)18-11-19(23(27,28)29)33-20(32-18)17(12-30-33)21(35)31-15-2-1-3-16(10-15)38(36,37)9-8-34/h1-7,10-12,34H,8-9H2,(H,31,35)
InChIKeyMUAYKZLUMJAOJG-UHFFFAOYSA-N
XLogP4.45
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 11526919) is N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)CCO)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MUAYKZLUMJAOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O4S/c24-22(25,26)14-6-4-13(5-7-14)18-11-19(23(27,28)29)33-20(32-18)17(12-30-33)21(35)31-15-2-1-3-16(10-15)38(36,37)9-8-34/h1-7,10-12,34H,8-9H2,(H,31,35).
What are the key properties of N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 558.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethylsulfonyl)phenyl]-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 11526919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).