2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C25H27FN8O2 — CID 27509533

IUPAC2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCNc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(N)c1-c1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C25H27FN8O2/c1-16-7-9-17(10-8-16)23-29-25(36-31-23)21-22(27)34(30-24(21)28-2)15-20(35)33-13-11-32(12-14-33)19-6-4-3-5-18(19)26/h3-10H,11-15,27H2,1-2H3,(H,28,30)
InChIKeyDBXNXBHCJAXPEN-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.02
Rot. Bonds6

About 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 27509533) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID27509533
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCNc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(N)c1-c1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C25H27FN8O2/c1-16-7-9-17(10-8-16)23-29-25(36-31-23)21-22(27)34(30-24(21)28-2)15-20(35)33-13-11-32(12-14-33)19-6-4-3-5-18(19)26/h3-10H,11-15,27H2,1-2H3,(H,28,30)
InChIKeyDBXNXBHCJAXPEN-UHFFFAOYSA-N
XLogP3.02
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 27509533) is 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is CNc1nn(CC(=O)N2CCN(c3ccccc3F)CC2)c(N)c1-c1nc(-c2ccc(C)cc2)no1.
What is the InChIKey of 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is DBXNXBHCJAXPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-16-7-9-17(10-8-16)23-29-25(36-31-23)21-22(27)34(30-24(21)28-2)15-20(35)33-13-11-32(12-14-33)19-6-4-3-5-18(19)26/h3-10H,11-15,27H2,1-2H3,(H,28,30).
What are the key properties of 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 490.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(methylamino)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27509533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).