2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine

C21H23N5O2S — CID 135300338

IUPAC2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3ccnn3C)n2n1
InChIInChI=1S/C21H23N5O2S/c1-4-5-12-29(27)21-14-20-23-17(15-6-8-16(28-3)9-7-15)13-19(26(20)24-21)18-10-11-22-25(18)2/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyUREANEKHELSDJS-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.71
Rot. Bonds7

About 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine

2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 135300338) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID135300338
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3ccnn3C)n2n1
InChIInChI=1S/C21H23N5O2S/c1-4-5-12-29(27)21-14-20-23-17(15-6-8-16(28-3)9-7-15)13-19(26(20)24-21)18-10-11-22-25(18)2/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyUREANEKHELSDJS-UHFFFAOYSA-N
XLogP3.71
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine (CID 135300338) is 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine is CCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3ccnn3C)n2n1.
What is the InChIKey of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is UREANEKHELSDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-4-5-12-29(27)21-14-20-23-17(15-6-8-16(28-3)9-7-15)13-19(26(20)24-21)18-10-11-22-25(18)2/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 409.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135300338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).