N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide

C17H13BrN4O3 — CID 55452323

IUPACN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O3/c18-15-7-2-1-4-13(15)11-21-16(8-9-19-21)20-17(23)12-5-3-6-14(10-12)22(24)25/h1-10H,11H2,(H,20,23)
InChIKeyQLNYYSQTKNKRNY-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.85
Rot. Bonds5

About N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 55452323) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID55452323
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13BrN4O3/c18-15-7-2-1-4-13(15)11-21-16(8-9-19-21)20-17(23)12-5-3-6-14(10-12)22(24)25/h1-10H,11H2,(H,20,23)
InChIKeyQLNYYSQTKNKRNY-UHFFFAOYSA-N
XLogP3.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.85
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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Related Compounds

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 18102449
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide
CID 18206219
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 18102424
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylbenzamide
CID 18193320
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-cyanobenzamide
CID 31976011
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 31215613
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
4-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911576
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
3-bromo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911637
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide (CID 55452323) is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide is O=C(Nc1ccnn1Cc1ccccc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is QLNYYSQTKNKRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c18-15-7-2-1-4-13(15)11-21-16(8-9-19-21)20-17(23)12-5-3-6-14(10-12)22(24)25/h1-10H,11H2,(H,20,23).
What are the key properties of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 401.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 55452323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).