5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C20H13Cl2F3N4O2S — CID 156834321

IUPAC5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C20H13Cl2F3N4O2S/c1-2-32(30,31)16-8-12(11-3-4-13(21)14(22)7-11)10-26-19(16)15-5-6-29-18(27-15)9-17(28-29)20(23,24)25/h3-10H,2H2,1H3
InChIKeyAZCMLFYUMCRYNB-UHFFFAOYSA-N
MW501.32 g/mol
LogP5.58
Rot. Bonds4

About 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 156834321) has the molecular formula C20H13Cl2F3N4O2S and a molecular weight of 501.32 g/mol. Its IUPAC name is 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID156834321
Molecular FormulaC20H13Cl2F3N4O2S
Molecular Weight501.32 g/mol
Exact Mass500.01
IUPAC Name5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C20H13Cl2F3N4O2S/c1-2-32(30,31)16-8-12(11-3-4-13(21)14(22)7-11)10-26-19(16)15-5-6-29-18(27-15)9-17(28-29)20(23,24)25/h3-10H,2H2,1H3
InChIKeyAZCMLFYUMCRYNB-UHFFFAOYSA-N
XLogP5.58
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.32
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 156834321) is 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cnc1-c1ccn2nc(C(F)(F)F)cc2n1.
What is the InChIKey of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is AZCMLFYUMCRYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O2S/c1-2-32(30,31)16-8-12(11-3-4-13(21)14(22)7-11)10-26-19(16)15-5-6-29-18(27-15)9-17(28-29)20(23,24)25/h3-10H,2H2,1H3.
What are the key properties of 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 501.32 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 156834321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).