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

C21H21N5O2 — CID 57401310

IUPAC1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one
SMILESCc1ccccc1-c1nnc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)o1
InChIInChI=1S/C21H21N5O2/c1-14-9-7-8-12-17(14)20-24-23-18(28-20)13-22-19-15(2)25(3)26(21(19)27)16-10-5-4-6-11-16/h4-12,22H,13H2,1-3H3
InChIKeyBUCGWAGIPANYJJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.45
Rot. Bonds5

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

1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one (PubChem CID 57401310) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one
PubChem CID57401310
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one
SMILESCc1ccccc1-c1nnc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)o1
InChIInChI=1S/C21H21N5O2/c1-14-9-7-8-12-17(14)20-24-23-18(28-20)13-22-19-15(2)25(3)26(21(19)27)16-10-5-4-6-11-16/h4-12,22H,13H2,1-3H3
InChIKeyBUCGWAGIPANYJJ-UHFFFAOYSA-N
XLogP3.45
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one (CID 57401310) is 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one is Cc1ccccc1-c1nnc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)o1.
What is the InChIKey of 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one?
The InChIKey is BUCGWAGIPANYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-9-7-8-12-17(14)20-24-23-18(28-20)13-22-19-15(2)25(3)26(21(19)27)16-10-5-4-6-11-16/h4-12,22H,13H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one has a molecular weight of 375.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 57401310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).