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

C19H16N4O3S2 — CID 58357636

IUPAC3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2cccnc2)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn12
InChIInChI=1S/C19H16N4O3S2/c1-26-16-11-15(13-7-6-10-20-12-13)21-18-17(19(27-2)22-23(16)18)28(24,25)14-8-4-3-5-9-14/h3-12H,1-2H3
InChIKeyPEWROHMGLOMWMD-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.35
Rot. Bonds5

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

3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 58357636) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
PubChem CID58357636
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2cccnc2)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn12
InChIInChI=1S/C19H16N4O3S2/c1-26-16-11-15(13-7-6-10-20-12-13)21-18-17(19(27-2)22-23(16)18)28(24,25)14-8-4-3-5-9-14/h3-12H,1-2H3
InChIKeyPEWROHMGLOMWMD-UHFFFAOYSA-N
XLogP3.35
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (CID 58357636) is 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is COc1cc(-c2cccnc2)nc2c(S(=O)(=O)c3ccccc3)c(SC)nn12.
What is the InChIKey of 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is PEWROHMGLOMWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-26-16-11-15(13-7-6-10-20-12-13)21-18-17(19(27-2)22-23(16)18)28(24,25)14-8-4-3-5-9-14/h3-12H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 412.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58357636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).