N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C18H22BrN5O2 — CID 5301170

IUPACN-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C18H22BrN5O2/c19-14-7-21-24(8-14)9-15-22-17(26-23-15)16(25)20-10-18-4-11-1-12(5-18)3-13(2-11)6-18/h7-8,11-13H,1-6,9-10H2,(H,20,25)
InChIKeyYDNFAQLGSDAQIE-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.02
Rot. Bonds5

About N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5301170) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5301170
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC NameN-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1nc(Cn2cc(Br)cn2)no1
InChIInChI=1S/C18H22BrN5O2/c19-14-7-21-24(8-14)9-15-22-17(26-23-15)16(25)20-10-18-4-11-1-12(5-18)3-13(2-11)6-18/h7-8,11-13H,1-6,9-10H2,(H,20,25)
InChIKeyYDNFAQLGSDAQIE-UHFFFAOYSA-N
XLogP3.02
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide 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 N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5301170) is N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc(Cn2cc(Br)cn2)no1.
What is the InChIKey of N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YDNFAQLGSDAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c19-14-7-21-24(8-14)9-15-22-17(26-23-15)16(25)20-10-18-4-11-1-12(5-18)3-13(2-11)6-18/h7-8,11-13H,1-6,9-10H2,(H,20,25).
What are the key properties of N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 420.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-[(4-bromopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5301170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).