5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole

C27H26N4O2S — CID 45498575

IUPAC5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1cc2c(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)nccn2n1
InChIInChI=1S/C27H26N4O2S/c1-17(2)32-21-11-9-20(10-12-21)26-29-24(19(4)33-26)16-34-27-25-15-23(30-31(25)14-13-28-27)22-8-6-5-7-18(22)3/h5-15,17H,16H2,1-4H3
InChIKeyRWPHBRDCTBXTTH-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.75
Rot. Bonds7

About 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole

5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole (PubChem CID 45498575) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole
PubChem CID45498575
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1cc2c(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)nccn2n1
InChIInChI=1S/C27H26N4O2S/c1-17(2)32-21-11-9-20(10-12-21)26-29-24(19(4)33-26)16-34-27-25-15-23(30-31(25)14-13-28-27)22-8-6-5-7-18(22)3/h5-15,17H,16H2,1-4H3
InChIKeyRWPHBRDCTBXTTH-UHFFFAOYSA-N
XLogP6.75
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole?
The IUPAC name of 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole (CID 45498575) is 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole is Cc1ccccc1-c1cc2c(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)nccn2n1.
What is the InChIKey of 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole?
The InChIKey is RWPHBRDCTBXTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-17(2)32-21-11-9-20(10-12-21)26-29-24(19(4)33-26)16-34-27-25-15-23(30-31(25)14-13-28-27)22-8-6-5-7-18(22)3/h5-15,17H,16H2,1-4H3.
What are the key properties of 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole?
5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole has a molecular weight of 470.60 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylmethyl]-2-(4-propan-2-yloxyphenyl)-1,3-oxazole is sourced from PubChem (CID 45498575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).