2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole

C19H25ClN4O — CID 19552446

IUPAC2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1nn(CCc2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(C)c1Cl
InChIInChI=1S/C19H25ClN4O/c1-11-17(20)12(2)24(23-11)4-3-16-21-22-18(25-16)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,3-10H2,1-2H3
InChIKeyCMHKNHGOWRQOBY-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.25
Rot. Bonds4

About 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole

2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (PubChem CID 19552446) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
PubChem CID19552446
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole
SMILESCc1nn(CCc2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(C)c1Cl
InChIInChI=1S/C19H25ClN4O/c1-11-17(20)12(2)24(23-11)4-3-16-21-22-18(25-16)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,3-10H2,1-2H3
InChIKeyCMHKNHGOWRQOBY-UHFFFAOYSA-N
XLogP4.25
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole (CID 19552446) is 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is Cc1nn(CCc2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(C)c1Cl.
What is the InChIKey of 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
The InChIKey is CMHKNHGOWRQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-11-17(20)12(2)24(23-11)4-3-16-21-22-18(25-16)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,3-10H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole?
2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole has a molecular weight of 360.89 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19552446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).