3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

C19H14N4O2S2 — CID 143972848

IUPAC3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)cc(-c3cccnc3)nc2c1S(=O)(=O)C1=CC=C=C=C1
InChIInChI=1S/C19H14N4O2S2/c1-13-11-16(14-7-6-10-20-12-14)21-18-17(19(26-2)22-23(13)18)27(24,25)15-8-4-3-5-9-15/h4,6-12H,1-2H3
InChIKeyMMYGBYBWMOEOEJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.36
Rot. Bonds4

About 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 143972848) has the molecular formula C19H14N4O2S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
PubChem CID143972848
Molecular FormulaC19H14N4O2S2
Molecular Weight394.48 g/mol
Exact Mass394.06
IUPAC Name3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)cc(-c3cccnc3)nc2c1S(=O)(=O)C1=CC=C=C=C1
InChIInChI=1S/C19H14N4O2S2/c1-13-11-16(14-7-6-10-20-12-14)21-18-17(19(26-2)22-23(13)18)27(24,25)15-8-4-3-5-9-15/h4,6-12H,1-2H3
InChIKeyMMYGBYBWMOEOEJ-UHFFFAOYSA-N
XLogP3.36
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (CID 143972848) is 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(C)cc(-c3cccnc3)nc2c1S(=O)(=O)C1=CC=C=C=C1.
What is the InChIKey of 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is MMYGBYBWMOEOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S2/c1-13-11-16(14-7-6-10-20-12-14)21-18-17(19(26-2)22-23(13)18)27(24,25)15-8-4-3-5-9-15/h4,6-12H,1-2H3.
What are the key properties of 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 394.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3,4,5-tetraen-1-ylsulfonyl-7-methyl-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 143972848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).