3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide

C19H17BrN4O5 — CID 1001348

IUPAC3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1
InChIInChI=1S/C19H17BrN4O5/c1-28-14-6-7-17(29-2)16(9-14)21-19(25)13-5-3-4-12(8-13)10-23-11-15(20)18(22-23)24(26)27/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyKFCQTKGBVSPXER-UHFFFAOYSA-N
MW461.27 g/mol
LogP3.87
Rot. Bonds7

About 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide

3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide (PubChem CID 1001348) has the molecular formula C19H17BrN4O5 and a molecular weight of 461.27 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide
PubChem CID1001348
Molecular FormulaC19H17BrN4O5
Molecular Weight461.27 g/mol
Exact Mass460.04
IUPAC Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1
InChIInChI=1S/C19H17BrN4O5/c1-28-14-6-7-17(29-2)16(9-14)21-19(25)13-5-3-4-12(8-13)10-23-11-15(20)18(22-23)24(26)27/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyKFCQTKGBVSPXER-UHFFFAOYSA-N
XLogP3.87
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dimethoxyphenyl)benzamide?
The IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide (CID 1001348) is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide?
The canonical SMILES for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide is COc1ccc(OC)c(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1.
What is the InChIKey of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide?
The InChIKey is KFCQTKGBVSPXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O5/c1-28-14-6-7-17(29-2)16(9-14)21-19(25)13-5-3-4-12(8-13)10-23-11-15(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-(2,5-dimethoxyphenyl)benzamide?
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide has a molecular weight of 461.27 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 1001348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).