4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole

C30H21N5O2 — CID 126842733

IUPAC4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C30H21N5O2/c36-35(37)25-18-16-23(17-19-25)27-26(20-34(33-27)24-14-8-3-9-15-24)30-31-28(21-10-4-1-5-11-21)29(32-30)22-12-6-2-7-13-22/h1-20H,(H,31,32)
InChIKeyWSHNBZLSJWBLOB-UHFFFAOYSA-N
MW483.53 g/mol
LogP7.17
Rot. Bonds6

About 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole

4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole (PubChem CID 126842733) has the molecular formula C30H21N5O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole
PubChem CID126842733
Molecular FormulaC30H21N5O2
Molecular Weight483.53 g/mol
Exact Mass483.17
IUPAC Name4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C30H21N5O2/c36-35(37)25-18-16-23(17-19-25)27-26(20-34(33-27)24-14-8-3-9-15-24)30-31-28(21-10-4-1-5-11-21)29(32-30)22-12-6-2-7-13-22/h1-20H,(H,31,32)
InChIKeyWSHNBZLSJWBLOB-UHFFFAOYSA-N
XLogP7.17
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'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 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole?
The IUPAC name of 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole (CID 126842733) is 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole?
The canonical SMILES for 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole?
The InChIKey is WSHNBZLSJWBLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O2/c36-35(37)25-18-16-23(17-19-25)27-26(20-34(33-27)24-14-8-3-9-15-24)30-31-28(21-10-4-1-5-11-21)29(32-30)22-12-6-2-7-13-22/h1-20H,(H,31,32).
What are the key properties of 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole?
4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole has a molecular weight of 483.53 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-diphenyl-1H-imidazol-2-yl)-3-(4-nitrophenyl)-1-phenylpyrazole is sourced from PubChem (CID 126842733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).