3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide

C19H17BrN4O4 — CID 3271028

IUPAC3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1
InChIInChI=1S/C19H17BrN4O4/c1-12-8-15(28-2)6-7-17(12)21-19(25)14-5-3-4-13(9-14)10-23-11-16(20)18(22-23)24(26)27/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyITVZWZILHJQQLY-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.17
Rot. Bonds6

About 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide

3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide (PubChem CID 3271028) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide
PubChem CID3271028
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1
InChIInChI=1S/C19H17BrN4O4/c1-12-8-15(28-2)6-7-17(12)21-19(25)14-5-3-4-13(9-14)10-23-11-16(20)18(22-23)24(26)27/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyITVZWZILHJQQLY-UHFFFAOYSA-N
XLogP4.17
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide?
The IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide (CID 3271028) is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide?
The canonical SMILES for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide is COc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1.
What is the InChIKey of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide?
The InChIKey is ITVZWZILHJQQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c1-12-8-15(28-2)6-7-17(12)21-19(25)14-5-3-4-13(9-14)10-23-11-16(20)18(22-23)24(26)27/h3-9,11H,10H2,1-2H3,(H,21,25).
What are the key properties of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide?
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide has a molecular weight of 445.27 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-methoxy-2-methylphenyl)benzamide is sourced from PubChem (CID 3271028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).