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

C17H12BrFN4O3 — CID 55758352

IUPAC3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cc(F)cc(Br)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12BrFN4O3/c1-10-6-16(20-17(24)11-7-12(18)9-13(19)8-11)22(21-10)14-2-4-15(5-3-14)23(25)26/h2-9H,1H3,(H,20,24)
InChIKeySMMMWFVSSDORDI-UHFFFAOYSA-N
MW419.21 g/mol
LogP4.24
Rot. Bonds4

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

3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (PubChem CID 55758352) has the molecular formula C17H12BrFN4O3 and a molecular weight of 419.21 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
PubChem CID55758352
Molecular FormulaC17H12BrFN4O3
Molecular Weight419.21 g/mol
Exact Mass418.01
IUPAC Name3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cc(F)cc(Br)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H12BrFN4O3/c1-10-6-16(20-17(24)11-7-12(18)9-13(19)8-11)22(21-10)14-2-4-15(5-3-14)23(25)26/h2-9H,1H3,(H,20,24)
InChIKeySMMMWFVSSDORDI-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 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The IUPAC name of 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (CID 55758352) is 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cc(F)cc(Br)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The InChIKey is SMMMWFVSSDORDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O3/c1-10-6-16(20-17(24)11-7-12(18)9-13(19)8-11)22(21-10)14-2-4-15(5-3-14)23(25)26/h2-9H,1H3,(H,20,24).
What are the key properties of 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
3-bromo-5-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 3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 55758352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).