3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide

C13H13BrN4O3 — CID 115744337

IUPAC3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
SMILESCC(C)c1cc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H13BrN4O3/c1-7(2)11-6-12(17-16-11)15-13(19)8-3-9(14)5-10(4-8)18(20)21/h3-7H,1-2H3,(H2,15,16,17,19)
InChIKeyRDFBRIBRTCQRPF-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.46
Rot. Bonds4

About 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide

3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide (PubChem CID 115744337) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
PubChem CID115744337
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
SMILESCC(C)c1cc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H13BrN4O3/c1-7(2)11-6-12(17-16-11)15-13(19)8-3-9(14)5-10(4-8)18(20)21/h3-7H,1-2H3,(H2,15,16,17,19)
InChIKeyRDFBRIBRTCQRPF-UHFFFAOYSA-N
XLogP3.46
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-bromo-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 5330993
2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47935004
3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 47429652
N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404990
3-bromo-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 112696168
4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404997
N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-5-nitrobenzamide
CID 47429735
4-amino-3,5-dichloro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 115868449
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115640654
2-(4-nitropyrazol-1-yl)-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 115592981
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
4-bromo-1-ethyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrrole-2-carboxamide
CID 112688410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide (CID 115744337) is 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide is CC(C)c1cc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
The InChIKey is RDFBRIBRTCQRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-7(2)11-6-12(17-16-11)15-13(19)8-3-9(14)5-10(4-8)18(20)21/h3-7H,1-2H3,(H2,15,16,17,19).
What are the key properties of 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide?
3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide has a molecular weight of 353.18 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 115744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).