N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide

C15H17BrN4O3 — CID 19458650

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H17BrN4O3/c1-4-19-14(12(16)8-17-19)9-18(3)15(21)11-6-5-7-13(10(11)2)20(22)23/h5-8H,4,9H2,1-3H3
InChIKeyRIVWJZRPMVWJEE-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.15
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide (PubChem CID 19458650) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
PubChem CID19458650
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H17BrN4O3/c1-4-19-14(12(16)8-17-19)9-18(3)15(21)11-6-5-7-13(10(11)2)20(22)23/h5-8H,4,9H2,1-3H3
InChIKeyRIVWJZRPMVWJEE-UHFFFAOYSA-N
XLogP3.15
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
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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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19460511
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19460342
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2,4-trimethylbenzamide
CID 19460411
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 27822984
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 19458387
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
CID 19507703
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19460413

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide (CID 19458650) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide is CCn1ncc(Br)c1CN(C)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The InChIKey is RIVWJZRPMVWJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-4-19-14(12(16)8-17-19)9-18(3)15(21)11-6-5-7-13(10(11)2)20(22)23/h5-8H,4,9H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide has a molecular weight of 381.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 19458650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).