7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C23H20F3N3O2S — CID 66964171

IUPAC7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCC(Cc1ccccc1S(C)(=O)=O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H20F3N3O2S/c1-15(13-17-5-3-4-6-21(17)32(2,30)31)20-11-12-27-22-19(14-28-29(20)22)16-7-9-18(10-8-16)23(24,25)26/h3-12,14-15H,13H2,1-2H3
InChIKeyWHEBLFKAQHMZTL-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.16
Rot. Bonds5

About 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 66964171) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID66964171
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC Name7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCC(Cc1ccccc1S(C)(=O)=O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H20F3N3O2S/c1-15(13-17-5-3-4-6-21(17)32(2,30)31)20-11-12-27-22-19(14-28-29(20)22)16-7-9-18(10-8-16)23(24,25)26/h3-12,14-15H,13H2,1-2H3
InChIKeyWHEBLFKAQHMZTL-UHFFFAOYSA-N
XLogP5.16
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 66964171) is 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is CC(Cc1ccccc1S(C)(=O)=O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is WHEBLFKAQHMZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c1-15(13-17-5-3-4-6-21(17)32(2,30)31)20-11-12-27-22-19(14-28-29(20)22)16-7-9-18(10-8-16)23(24,25)26/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 459.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66964171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).