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

C24H25FN8O2 — CID 30848946

IUPAC2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCNc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N)c1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C24H25FN8O2/c1-27-23-20(24-28-22(30-35-24)16-5-3-2-4-6-16)21(26)33(29-23)15-19(34)32-13-11-31(12-14-32)18-9-7-17(25)8-10-18/h2-10H,11-15,26H2,1H3,(H,27,29)
InChIKeyZIAHFZMMZLEVGA-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.71
Rot. Bonds6

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

2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 30848946) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID30848946
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCNc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N)c1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C24H25FN8O2/c1-27-23-20(24-28-22(30-35-24)16-5-3-2-4-6-16)21(26)33(29-23)15-19(34)32-13-11-31(12-14-32)18-9-7-17(25)8-10-18/h2-10H,11-15,26H2,1H3,(H,27,29)
InChIKeyZIAHFZMMZLEVGA-UHFFFAOYSA-N
XLogP2.71
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 30848946) is 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CNc1nn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(N)c1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is ZIAHFZMMZLEVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-27-23-20(24-28-22(30-35-24)16-5-3-2-4-6-16)21(26)33(29-23)15-19(34)32-13-11-31(12-14-32)18-9-7-17(25)8-10-18/h2-10H,11-15,26H2,1H3,(H,27,29).
What are the key properties of 2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[5-amino-3-(methylamino)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 476.52 g/mol, XLogP of 2.71, 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-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 30848946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).