2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

C22H14ClF3N4OS2 — CID 155738775

IUPAC2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCSc1nn2c(-c3ccc(Cl)cc3)ccnc2c1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C22H14ClF3N4OS2/c1-2-32-21-18(20-28-15-11-14(33-22(24,25)26)7-8-17(15)31-20)19-27-10-9-16(30(19)29-21)12-3-5-13(23)6-4-12/h3-11H,2H2,1H3
InChIKeyRBRIOSWGJPRQRM-UHFFFAOYSA-N
MW506.96 g/mol
LogP7.58
Rot. Bonds5

About 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 155738775) has the molecular formula C22H14ClF3N4OS2 and a molecular weight of 506.96 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID155738775
Molecular FormulaC22H14ClF3N4OS2
Molecular Weight506.96 g/mol
Exact Mass506.02
IUPAC Name2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCSc1nn2c(-c3ccc(Cl)cc3)ccnc2c1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C22H14ClF3N4OS2/c1-2-32-21-18(20-28-15-11-14(33-22(24,25)26)7-8-17(15)31-20)19-27-10-9-16(30(19)29-21)12-3-5-13(23)6-4-12/h3-11H,2H2,1H3
InChIKeyRBRIOSWGJPRQRM-UHFFFAOYSA-N
XLogP7.58
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129048569
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118820889
2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 154691907
7-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 56922577
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 91684457
CID 167506627
CID 167506627
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
CID 144676962
2-(difluoromethyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118826188

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 155738775) is 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is CCSc1nn2c(-c3ccc(Cl)cc3)ccnc2c1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is RBRIOSWGJPRQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4OS2/c1-2-32-21-18(20-28-15-11-14(33-22(24,25)26)7-8-17(15)31-20)19-27-10-9-16(30(19)29-21)12-3-5-13(23)6-4-12/h3-11H,2H2,1H3.
What are the key properties of 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 506.96 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 155738775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).