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

C22H22ClN5O3 — CID 19550606

IUPAC2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(C23CC4CC(CC(c5nnc(Cc6cccc(Cl)c6)o5)(C4)C2)C3)c1
InChIInChI=1S/C22H22ClN5O3/c23-17-3-1-2-14(5-17)6-19-25-26-20(31-19)21-7-15-4-16(8-21)10-22(9-15,13-21)27-12-18(11-24-27)28(29)30/h1-3,5,11-12,15-16H,4,6-10,13H2
InChIKeyIPCDYBVUKQSVQD-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.67
Rot. Bonds5

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

2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole (PubChem CID 19550606) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
PubChem CID19550606
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cnn(C23CC4CC(CC(c5nnc(Cc6cccc(Cl)c6)o5)(C4)C2)C3)c1
InChIInChI=1S/C22H22ClN5O3/c23-17-3-1-2-14(5-17)6-19-25-26-20(31-19)21-7-15-4-16(8-21)10-22(9-15,13-21)27-12-18(11-24-27)28(29)30/h1-3,5,11-12,15-16H,4,6-10,13H2
InChIKeyIPCDYBVUKQSVQD-UHFFFAOYSA-N
XLogP4.67
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole
CID 51391877
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550598
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19338267
2-[[3-(4-nitropyrazol-1-yl)-1-adamantyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550655
2-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 19540461
[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19290042
2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346854
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19339511
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19294891
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19329393
1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole
CID 155697112
2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550644

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole (CID 19550606) is 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cnn(C23CC4CC(CC(c5nnc(Cc6cccc(Cl)c6)o5)(C4)C2)C3)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
The InChIKey is IPCDYBVUKQSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c23-17-3-1-2-14(5-17)6-19-25-26-20(31-19)21-7-15-4-16(8-21)10-22(9-15,13-21)27-12-18(11-24-27)28(29)30/h1-3,5,11-12,15-16H,4,6-10,13H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole has a molecular weight of 439.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-[3-(4-nitropyrazol-1-yl)-1-adamantyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19550606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).