N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide

C22H15N5O5 — CID 11626104

IUPACN-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide
SMILESO=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N5O5/c28-22(16-11-18(26(29)30)13-19(12-16)27(31)32)23-21-14-20(15-7-3-1-4-8-15)24-25(21)17-9-5-2-6-10-17/h1-14H,(H,23,28)
InChIKeyIAGISECHRNKIBX-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.61
Rot. Bonds6

About N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide

N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide (PubChem CID 11626104) has the molecular formula C22H15N5O5 and a molecular weight of 429.39 g/mol. Its IUPAC name is N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide
PubChem CID11626104
Molecular FormulaC22H15N5O5
Molecular Weight429.39 g/mol
Exact Mass429.11
IUPAC NameN-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide
SMILESO=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N5O5/c28-22(16-11-18(26(29)30)13-19(12-16)27(31)32)23-21-14-20(15-7-3-1-4-8-15)24-25(21)17-9-5-2-6-10-17/h1-14H,(H,23,28)
InChIKeyIAGISECHRNKIBX-UHFFFAOYSA-N
XLogP4.61
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide (CID 11626104) is N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide is O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide?
The InChIKey is IAGISECHRNKIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O5/c28-22(16-11-18(26(29)30)13-19(12-16)27(31)32)23-21-14-20(15-7-3-1-4-8-15)24-25(21)17-9-5-2-6-10-17/h1-14H,(H,23,28).
What are the key properties of N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide?
N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide has a molecular weight of 429.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diphenylpyrazol-5-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 11626104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).