1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

C28H19N5O5 — CID 45277745

IUPAC1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C28H19N5O5/c1-18(34)25-23(16-31(29-25)20-10-6-3-7-11-20)28(36)26-24(27(35)19-8-4-2-5-9-19)17-32(30-26)21-12-14-22(15-13-21)33(37)38/h2-17H,1H3
InChIKeyGLFUHFMSGJNLRI-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.63
Rot. Bonds8

About 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 45277745) has the molecular formula C28H19N5O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID45277745
Molecular FormulaC28H19N5O5
Molecular Weight505.49 g/mol
Exact Mass505.14
IUPAC Name1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C28H19N5O5/c1-18(34)25-23(16-31(29-25)20-10-6-3-7-11-20)28(36)26-24(27(35)19-8-4-2-5-9-19)17-32(30-26)21-12-14-22(15-13-21)33(37)38/h2-17H,1H3
InChIKeyGLFUHFMSGJNLRI-UHFFFAOYSA-N
XLogP4.63
TPSA129.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (CID 45277745) is 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is GLFUHFMSGJNLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O5/c1-18(34)25-23(16-31(29-25)20-10-6-3-7-11-20)28(36)26-24(27(35)19-8-4-2-5-9-19)17-32(30-26)21-12-14-22(15-13-21)33(37)38/h2-17H,1H3.
What are the key properties of 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 505.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 45277745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).