3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

C18H13ClN4O2S2 — CID 58357842

IUPAC3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(-c3cccnc3)ccnc2c1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4O2S2/c1-26-18-16(27(24,25)14-6-2-5-13(19)10-14)17-21-9-7-15(23(17)22-18)12-4-3-8-20-11-12/h2-11H,1H3
InChIKeyMDOVERRMCZQRRB-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.00
Rot. Bonds4

About 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 58357842) has the molecular formula C18H13ClN4O2S2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
PubChem CID58357842
Molecular FormulaC18H13ClN4O2S2
Molecular Weight416.92 g/mol
Exact Mass416.02
IUPAC Name3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(-c3cccnc3)ccnc2c1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4O2S2/c1-26-18-16(27(24,25)14-6-2-5-13(19)10-14)17-21-9-7-15(23(17)22-18)12-4-3-8-20-11-12/h2-11H,1H3
InChIKeyMDOVERRMCZQRRB-UHFFFAOYSA-N
XLogP4.00
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-chlorophenyl)-2-ethyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 56921095
3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 58357701
3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 91269355
2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
CID 46190594
2-ethyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 12766254
3-(3-fluorophenyl)sulfonyl-N,5-dimethyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-2-amine
CID 58357643
3-chloro-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 11299190
3-(3-fluorophenyl)sulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 123504035
3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 143972848
3-(benzenesulfonyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 53318300
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-8-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 159504580
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 21255003

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (CID 58357842) is 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(-c3cccnc3)ccnc2c1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is MDOVERRMCZQRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S2/c1-26-18-16(27(24,25)14-6-2-5-13(19)10-14)17-21-9-7-15(23(17)22-18)12-4-3-8-20-11-12/h2-11H,1H3.
What are the key properties of 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 416.92 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58357842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).