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

C14H15BrN4O3 — CID 19281951

IUPAC2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccccc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15BrN4O3/c1-9-13(19(21)22)10(2)18(17-9)8-7-16-14(20)11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeyDZAAZLOYFQXZAS-UHFFFAOYSA-N
MW367.20 g/mol
LogP2.60
Rot. Bonds5

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

2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (PubChem CID 19281951) has the molecular formula C14H15BrN4O3 and a molecular weight of 367.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
PubChem CID19281951
Molecular FormulaC14H15BrN4O3
Molecular Weight367.20 g/mol
Exact Mass366.03
IUPAC Name2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
SMILESCc1nn(CCNC(=O)c2ccccc2Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15BrN4O3/c1-9-13(19(21)22)10(2)18(17-9)8-7-16-14(20)11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20)
InChIKeyDZAAZLOYFQXZAS-UHFFFAOYSA-N
XLogP2.60
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 52.60
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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Related Compounds

4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282073
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19282026
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
CID 4867039
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19282025
2-fluoro-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]benzamide
CID 110716746
N-[2-(3,5-dimethyl-4-phenylpyrazol-1-yl)ethyl]-2-methylbenzamide
CID 122161592
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085158
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide (CID 19281951) is 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is Cc1nn(CCNC(=O)c2ccccc2Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
The InChIKey is DZAAZLOYFQXZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3/c1-9-13(19(21)22)10(2)18(17-9)8-7-16-14(20)11-5-3-4-6-12(11)15/h3-6H,7-8H2,1-2H3,(H,16,20).
What are the key properties of 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide?
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide has a molecular weight of 367.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 19281951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).