4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H20N6O2 — CID 57403069

IUPAC4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2nnc(-c3ccc(N)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N6O2/c1-13-18(20(27)26(25(13)2)16-6-4-3-5-7-16)22-12-17-23-24-19(28-17)14-8-10-15(21)11-9-14/h3-11,22H,12,21H2,1-2H3
InChIKeyCWYHKPUXGBRDIH-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.73
Rot. Bonds5

About 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 57403069) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID57403069
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2nnc(-c3ccc(N)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20N6O2/c1-13-18(20(27)26(25(13)2)16-6-4-3-5-7-16)22-12-17-23-24-19(28-17)14-8-10-15(21)11-9-14/h3-11,22H,12,21H2,1-2H3
InChIKeyCWYHKPUXGBRDIH-UHFFFAOYSA-N
XLogP2.73
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 57403069) is 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NCc2nnc(-c3ccc(N)cc3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is CWYHKPUXGBRDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-13-18(20(27)26(25(13)2)16-6-4-3-5-7-16)22-12-17-23-24-19(28-17)14-8-10-15(21)11-9-14/h3-11,22H,12,21H2,1-2H3.
What are the key properties of 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 376.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 57403069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).