1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine

C30H33N5O — CID 167763171

IUPAC1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine
SMILESCc1ccc(C23CC4CC(C2)CC(c2nc(-c5cnn(Cc6ccccc6)c5N)no2)(C4)C3)cc1C
InChIInChI=1S/C30H33N5O/c1-19-8-9-24(10-20(19)2)29-12-22-11-23(13-29)15-30(14-22,18-29)28-33-27(34-36-28)25-16-32-35(26(25)31)17-21-6-4-3-5-7-21/h3-10,16,22-23H,11-15,17-18,31H2,1-2H3
InChIKeyQHBKGVNJVDRZHL-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.97
Rot. Bonds5

About 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine

1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine (PubChem CID 167763171) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine.

Molecular Properties

Compound Name1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine
PubChem CID167763171
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine
SMILESCc1ccc(C23CC4CC(C2)CC(c2nc(-c5cnn(Cc6ccccc6)c5N)no2)(C4)C3)cc1C
InChIInChI=1S/C30H33N5O/c1-19-8-9-24(10-20(19)2)29-12-22-11-23(13-29)15-30(14-22,18-29)28-33-27(34-36-28)25-16-32-35(26(25)31)17-21-6-4-3-5-7-21/h3-10,16,22-23H,11-15,17-18,31H2,1-2H3
InChIKeyQHBKGVNJVDRZHL-UHFFFAOYSA-N
XLogP5.97
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine 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 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine?
The IUPAC name of 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine (CID 167763171) is 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine.
What is the SMILES notation for 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine?
The canonical SMILES for 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine is Cc1ccc(C23CC4CC(C2)CC(c2nc(-c5cnn(Cc6ccccc6)c5N)no2)(C4)C3)cc1C.
What is the InChIKey of 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine?
The InChIKey is QHBKGVNJVDRZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-19-8-9-24(10-20(19)2)29-12-22-11-23(13-29)15-30(14-22,18-29)28-33-27(34-36-28)25-16-32-35(26(25)31)17-21-6-4-3-5-7-21/h3-10,16,22-23H,11-15,17-18,31H2,1-2H3.
What are the key properties of 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine?
1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine has a molecular weight of 479.63 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[5-[3-(3,4-dimethylphenyl)-1-adamantyl]-1,2,4-oxadiazol-3-yl]pyrazol-5-amine is sourced from PubChem (CID 167763171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).