1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone

C24H18N6O4 — CID 6976236

IUPAC1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccncc2)O[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N6O4/c1-16(31)29-24(34-23(27-29)18-11-13-25-14-12-18)21-15-28(19-5-3-2-4-6-19)26-22(21)17-7-9-20(10-8-17)30(32)33/h2-15,24H,1H3/t24-/m1/s1
InChIKeyJMWKVYXLYOFBSX-XMMPIXPASA-N
MW454.45 g/mol
LogP4.08
Rot. Bonds5

About 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 6976236) has the molecular formula C24H18N6O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID6976236
Molecular FormulaC24H18N6O4
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccncc2)O[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N6O4/c1-16(31)29-24(34-23(27-29)18-11-13-25-14-12-18)21-15-28(19-5-3-2-4-6-19)26-22(21)17-7-9-20(10-8-17)30(32)33/h2-15,24H,1H3/t24-/m1/s1
InChIKeyJMWKVYXLYOFBSX-XMMPIXPASA-N
XLogP4.08
TPSA115.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[2-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 10907559
[4-[3-acetyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
CID 139220589
1-(2-phenyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 54578785
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
1-[(2S)-5-(3-chlorophenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063811
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53052610
1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
1-[(2R)-5-(4-chloro-3-nitrophenyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712783
1-[(2S)-5-(3-nitrophenyl)-2-[5-(3-nitrophenyl)furan-2-yl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063785

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 6976236) is 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccncc2)O[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is JMWKVYXLYOFBSX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H18N6O4/c1-16(31)29-24(34-23(27-29)18-11-13-25-14-12-18)21-15-28(19-5-3-2-4-6-19)26-22(21)17-7-9-20(10-8-17)30(32)33/h2-15,24H,1H3/t24-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 454.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 6976236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).