3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

C21H18FN3O2S — CID 10715707

IUPAC3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cn2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2nc1C
InChIInChI=1S/C21H18FN3O2S/c1-13-12-25-21(23-14(13)2)19(15-4-8-17(22)9-5-15)20(24-25)16-6-10-18(11-7-16)28(3,26)27/h4-12H,1-3H3
InChIKeyWQJUKRJEMLVPBH-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.22
Rot. Bonds3

About 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine

3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 10715707) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID10715707
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cn2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2nc1C
InChIInChI=1S/C21H18FN3O2S/c1-13-12-25-21(23-14(13)2)19(15-4-8-17(22)9-5-15)20(24-25)16-6-10-18(11-7-16)28(3,26)27/h4-12H,1-3H3
InChIKeyWQJUKRJEMLVPBH-UHFFFAOYSA-N
XLogP4.22
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine (CID 10715707) is 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is Cc1cn2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2nc1C.
What is the InChIKey of 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is WQJUKRJEMLVPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-13-12-25-21(23-14(13)2)19(15-4-8-17(22)9-5-15)20(24-25)16-6-10-18(11-7-16)28(3,26)27/h4-12H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine?
3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 395.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5,6-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 10715707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).