5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C20H20FN5OS — CID 1478145

IUPAC5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCSc1nn2cc(CCN3CCOCC3)c(-c3ccc(F)cc3)nc2c1C#N
InChIInChI=1S/C20H20FN5OS/c1-28-20-17(12-22)19-23-18(14-2-4-16(21)5-3-14)15(13-26(19)24-20)6-7-25-8-10-27-11-9-25/h2-5,13H,6-11H2,1H3
InChIKeyUAHKRMZOPNRNEX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.00
Rot. Bonds5

About 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 1478145) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID1478145
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCSc1nn2cc(CCN3CCOCC3)c(-c3ccc(F)cc3)nc2c1C#N
InChIInChI=1S/C20H20FN5OS/c1-28-20-17(12-22)19-23-18(14-2-4-16(21)5-3-14)15(13-26(19)24-20)6-7-25-8-10-27-11-9-25/h2-5,13H,6-11H2,1H3
InChIKeyUAHKRMZOPNRNEX-UHFFFAOYSA-N
XLogP3.00
TPSA66.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 1478145) is 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CSc1nn2cc(CCN3CCOCC3)c(-c3ccc(F)cc3)nc2c1C#N.
What is the InChIKey of 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is UAHKRMZOPNRNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-28-20-17(12-22)19-23-18(14-2-4-16(21)5-3-14)15(13-26(19)24-20)6-7-25-8-10-27-11-9-25/h2-5,13H,6-11H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 397.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-methylsulfanyl-6-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 1478145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).