[2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C24H17N3O5 — CID 3134984

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O5/c28-22(18-10-7-13-20(14-18)27(30)31)16-32-24(29)21-15-26(19-11-5-2-6-12-19)25-23(21)17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyVLNCBDSRYYVWNF-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.49
Rot. Bonds7

About [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 3134984) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID3134984
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O5/c28-22(18-10-7-13-20(14-18)27(30)31)16-32-24(29)21-15-26(19-11-5-2-6-12-19)25-23(21)17-8-3-1-4-9-17/h1-15H,16H2
InChIKeyVLNCBDSRYYVWNF-UHFFFAOYSA-N
XLogP4.49
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 3134984) is [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is VLNCBDSRYYVWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c28-22(18-10-7-13-20(14-18)27(30)31)16-32-24(29)21-15-26(19-11-5-2-6-12-19)25-23(21)17-8-3-1-4-9-17/h1-15H,16H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 3134984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).