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

C19H17BrN4O3 — CID 1017761

IUPAC3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C
InChIInChI=1S/C19H17BrN4O3/c1-12-5-3-8-17(13(12)2)21-19(25)15-7-4-6-14(9-15)10-23-11-16(20)18(22-23)24(26)27/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyIWOJTBFVQWMRDD-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.47
Rot. Bonds5

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

3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide (PubChem CID 1017761) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide
PubChem CID1017761
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C
InChIInChI=1S/C19H17BrN4O3/c1-12-5-3-8-17(13(12)2)21-19(25)15-7-4-6-14(9-15)10-23-11-16(20)18(22-23)24(26)27/h3-9,11H,10H2,1-2H3,(H,21,25)
InChIKeyIWOJTBFVQWMRDD-UHFFFAOYSA-N
XLogP4.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.47
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-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide?
The IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide (CID 1017761) is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide?
The canonical SMILES for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide is Cc1cccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c1C.
What is the InChIKey of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide?
The InChIKey is IWOJTBFVQWMRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-12-5-3-8-17(13(12)2)21-19(25)15-7-4-6-14(9-15)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-(2,3-dimethylphenyl)benzamide?
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide has a molecular weight of 429.27 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3-dimethylphenyl)benzamide is sourced from PubChem (CID 1017761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).