N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide

C16H11ClN4O3 — CID 3778594

IUPACN-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O3/c17-12-3-5-13(6-4-12)19-16(22)11-2-7-14(15(10-11)21(23)24)20-9-1-8-18-20/h1-10H,(H,19,22)
InChIKeyHBDDACULCCXCBS-UHFFFAOYSA-N
MW342.74 g/mol
LogP3.69
Rot. Bonds4

About N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide

N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide (PubChem CID 3778594) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide
PubChem CID3778594
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC NameN-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O3/c17-12-3-5-13(6-4-12)19-16(22)11-2-7-14(15(10-11)21(23)24)20-9-1-8-18-20/h1-10H,(H,19,22)
InChIKeyHBDDACULCCXCBS-UHFFFAOYSA-N
XLogP3.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.69
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 N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide (CID 3778594) is N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide is O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
The InChIKey is HBDDACULCCXCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3/c17-12-3-5-13(6-4-12)19-16(22)11-2-7-14(15(10-11)21(23)24)20-9-1-8-18-20/h1-10H,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide?
N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide has a molecular weight of 342.74 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-nitro-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 3778594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).