(4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate

C22H15N3O4 — CID 1284989

IUPAC(4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N3O4/c26-22(29-19-13-11-18(12-14-19)25(27)28)20-15-24(17-9-5-2-6-10-17)23-21(20)16-7-3-1-4-8-16/h1-15H
InChIKeyLGQXIBDZTQDVOR-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.67
Rot. Bonds5

About (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate

(4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 1284989) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate
PubChem CID1284989
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name(4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N3O4/c26-22(29-19-13-11-18(12-14-19)25(27)28)20-15-24(17-9-5-2-6-10-17)23-21(20)16-7-3-1-4-8-16/h1-15H
InChIKeyLGQXIBDZTQDVOR-UHFFFAOYSA-N
XLogP4.67
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate (CID 1284989) is (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is LGQXIBDZTQDVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-22(29-19-13-11-18(12-14-19)25(27)28)20-15-24(17-9-5-2-6-10-17)23-21(20)16-7-3-1-4-8-16/h1-15H.
What are the key properties of (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate?
(4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 1284989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).