2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

C22H14F4N4O5S2 — CID 155738738

IUPAC2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1nn2c(-c3ccc(F)cc3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C22H14F4N4O5S2/c1-2-36(31,32)21-18(19-27-10-9-16(30(19)29-21)12-3-5-13(23)6-4-12)20-28-15-11-14(7-8-17(15)35-20)37(33,34)22(24,25)26/h3-11H,2H2,1H3
InChIKeyMAMPYGJFBSGABC-UHFFFAOYSA-N
MW554.50 g/mol
LogP4.43
Rot. Bonds5

About 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 155738738) has the molecular formula C22H14F4N4O5S2 and a molecular weight of 554.50 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID155738738
Molecular FormulaC22H14F4N4O5S2
Molecular Weight554.50 g/mol
Exact Mass554.03
IUPAC Name2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1nn2c(-c3ccc(F)cc3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C22H14F4N4O5S2/c1-2-36(31,32)21-18(19-27-10-9-16(30(19)29-21)12-3-5-13(23)6-4-12)20-28-15-11-14(7-8-17(15)35-20)37(33,34)22(24,25)26/h3-11H,2H2,1H3
InChIKeyMAMPYGJFBSGABC-UHFFFAOYSA-N
XLogP4.43
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 155738738) is 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1nn2c(-c3ccc(F)cc3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is MAMPYGJFBSGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O5S2/c1-2-36(31,32)21-18(19-27-10-9-16(30(19)29-21)12-3-5-13(23)6-4-12)20-28-15-11-14(7-8-17(15)35-20)37(33,34)22(24,25)26/h3-11H,2H2,1H3.
What are the key properties of 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 554.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 155738738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).