2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole

C26H28N4O — CID 25121514

IUPAC2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(N5CCCCC5)cc4)co3)cc2C)cc1
InChIInChI=1S/C26H28N4O/c1-19-6-8-21(9-7-19)17-30-20(2)16-24(28-30)26-27-25(18-31-26)22-10-12-23(13-11-22)29-14-4-3-5-15-29/h6-13,16,18H,3-5,14-15,17H2,1-2H3
InChIKeyXDSYXMJTXDLYBH-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.86
Rot. Bonds5

About 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole

2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole (PubChem CID 25121514) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole
PubChem CID25121514
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(N5CCCCC5)cc4)co3)cc2C)cc1
InChIInChI=1S/C26H28N4O/c1-19-6-8-21(9-7-19)17-30-20(2)16-24(28-30)26-27-25(18-31-26)22-10-12-23(13-11-22)29-14-4-3-5-15-29/h6-13,16,18H,3-5,14-15,17H2,1-2H3
InChIKeyXDSYXMJTXDLYBH-UHFFFAOYSA-N
XLogP5.86
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole?
The IUPAC name of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole (CID 25121514) is 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole?
The canonical SMILES for 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole is Cc1ccc(Cn2nc(-c3nc(-c4ccc(N5CCCCC5)cc4)co3)cc2C)cc1.
What is the InChIKey of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole?
The InChIKey is XDSYXMJTXDLYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-19-6-8-21(9-7-19)17-30-20(2)16-24(28-30)26-27-25(18-31-26)22-10-12-23(13-11-22)29-14-4-3-5-15-29/h6-13,16,18H,3-5,14-15,17H2,1-2H3.
What are the key properties of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole?
2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole has a molecular weight of 412.54 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-(4-piperidin-1-ylphenyl)-1,3-oxazole is sourced from PubChem (CID 25121514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).