N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide

C22H15ClN4O3 — CID 11524566

IUPACN-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15ClN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28)
InChIKeyLCJYQTQQCCWZMO-UHFFFAOYSA-N
MW418.84 g/mol
LogP5.35
Rot. Bonds5

About N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide

N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide (PubChem CID 11524566) has the molecular formula C22H15ClN4O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide
PubChem CID11524566
Molecular FormulaC22H15ClN4O3
Molecular Weight418.84 g/mol
Exact Mass418.08
IUPAC NameN-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15ClN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28)
InChIKeyLCJYQTQQCCWZMO-UHFFFAOYSA-N
XLogP5.35
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.84
LogP ≤ 55.35
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 N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide (CID 11524566) is N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide is O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide?
The InChIKey is LCJYQTQQCCWZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28).
What are the key properties of N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide?
N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide has a molecular weight of 418.84 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 11524566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).