2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole

C28H27ClN4O — CID 19540461

IUPAC2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClc1cccc(Cc2nnc(-c3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)o2)c1
InChIInChI=1S/C28H27ClN4O/c29-22-6-4-5-18(12-22)13-25-30-31-27(34-25)24-17-33(23-7-2-1-3-8-23)32-26(24)28-14-19-9-20(15-28)11-21(10-19)16-28/h1-8,12,17,19-21H,9-11,13-16H2
InChIKeyPWAVUFHRFZLOBS-UHFFFAOYSA-N
MW471.00 g/mol
LogP6.63
Rot. Bonds5

About 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole

2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 19540461) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
PubChem CID19540461
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC Name2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
SMILESClc1cccc(Cc2nnc(-c3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)o2)c1
InChIInChI=1S/C28H27ClN4O/c29-22-6-4-5-18(12-22)13-25-30-31-27(34-25)24-17-33(23-7-2-1-3-8-23)32-26(24)28-14-19-9-20(15-28)11-21(10-19)16-28/h1-8,12,17,19-21H,9-11,13-16H2
InChIKeyPWAVUFHRFZLOBS-UHFFFAOYSA-N
XLogP6.63
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole (CID 19540461) is 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole is Clc1cccc(Cc2nnc(-c3cn(-c4ccccc4)nc3C34CC5CC(CC(C5)C3)C4)o2)c1.
What is the InChIKey of 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is PWAVUFHRFZLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O/c29-22-6-4-5-18(12-22)13-25-30-31-27(34-25)24-17-33(23-7-2-1-3-8-23)32-26(24)28-14-19-9-20(15-28)11-21(10-19)16-28/h1-8,12,17,19-21H,9-11,13-16H2.
What are the key properties of 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole?
2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 471.00 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19540461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).