N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide

C20H19BrN4O4 — CID 19323103

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H19BrN4O4/c1-2-24-19(18(21)11-23-24)12-22-20(26)15-5-3-4-14(10-15)13-29-17-8-6-16(7-9-17)25(27)28/h3-11H,2,12-13H2,1H3,(H,22,26)
InChIKeyLEXFRQBWNVIDMK-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.08
Rot. Bonds8

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide (PubChem CID 19323103) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
PubChem CID19323103
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H19BrN4O4/c1-2-24-19(18(21)11-23-24)12-22-20(26)15-5-3-4-14(10-15)13-29-17-8-6-16(7-9-17)25(27)28/h3-11H,2,12-13H2,1H3,(H,22,26)
InChIKeyLEXFRQBWNVIDMK-UHFFFAOYSA-N
XLogP4.08
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.08
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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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19323155
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19296674
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19323105
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19323062
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-3-[(4-nitrophenoxy)methyl]benzamide
CID 19451944
N-[(2-ethylpyrazol-3-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19294521
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19296844
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-nitrobenzamide
CID 19322650
N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide
CID 166347389

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide (CID 19323103) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide is CCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide?
The InChIKey is LEXFRQBWNVIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-2-24-19(18(21)11-23-24)12-22-20(26)15-5-3-4-14(10-15)13-29-17-8-6-16(7-9-17)25(27)28/h3-11H,2,12-13H2,1H3,(H,22,26).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide has a molecular weight of 459.30 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19323103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).