2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide

C23H19ClN4O3 — CID 139656354

IUPAC2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19ClN4O3/c24-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-27(26-23)15-22(29)25-19-10-12-20(13-11-19)28(30)31/h1-13,21H,14-15H2,(H,25,29)
InChIKeyMIUNDASAEKMIQY-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.69
Rot. Bonds6

About 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide

2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 139656354) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide
PubChem CID139656354
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19ClN4O3/c24-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-27(26-23)15-22(29)25-19-10-12-20(13-11-19)28(30)31/h1-13,21H,14-15H2,(H,25,29)
InChIKeyMIUNDASAEKMIQY-UHFFFAOYSA-N
XLogP4.69
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide (CID 139656354) is 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide is O=C(CN1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is MIUNDASAEKMIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)14-27(26-23)15-22(29)25-19-10-12-20(13-11-19)28(30)31/h1-13,21H,14-15H2,(H,25,29).
What are the key properties of 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide?
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 434.88 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 139656354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).