4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

C17H12BrFN4O3 — CID 55503546

IUPAC4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2F)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12BrFN4O3/c1-10-8-16(20-17(24)14-7-2-11(18)9-15(14)19)22(21-10)12-3-5-13(6-4-12)23(25)26/h2-9H,1H3,(H,20,24)
InChIKeyRDMJCZLCMLCMGQ-UHFFFAOYSA-N
MW419.21 g/mol
LogP4.24
Rot. Bonds4

About 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (PubChem CID 55503546) has the molecular formula C17H12BrFN4O3 and a molecular weight of 419.21 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
PubChem CID55503546
Molecular FormulaC17H12BrFN4O3
Molecular Weight419.21 g/mol
Exact Mass418.01
IUPAC Name4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2F)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12BrFN4O3/c1-10-8-16(20-17(24)14-7-2-11(18)9-15(14)19)22(21-10)12-3-5-13(6-4-12)23(25)26/h2-9H,1H3,(H,20,24)
InChIKeyRDMJCZLCMLCMGQ-UHFFFAOYSA-N
XLogP4.24
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.21
LogP ≤ 54.24
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 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (CID 55503546) is 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(Br)cc2F)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The InChIKey is RDMJCZLCMLCMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O3/c1-10-8-16(20-17(24)14-7-2-11(18)9-15(14)19)22(21-10)12-3-5-13(6-4-12)23(25)26/h2-9H,1H3,(H,20,24).
What are the key properties of 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide has a molecular weight of 419.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 55503546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).