N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

C20H19BrN4O4 — CID 19282819

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
SMILESCc1cc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19BrN4O4/c1-14-9-18(5-6-19(14)25(27)28)29-13-15-3-2-4-16(10-15)20(26)22-7-8-24-12-17(21)11-23-24/h2-6,9-12H,7-8,13H2,1H3,(H,22,26)
InChIKeyQJQGYGXMFVOTFY-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.87
Rot. Bonds8

About N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (PubChem CID 19282819) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
PubChem CID19282819
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
SMILESCc1cc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19BrN4O4/c1-14-9-18(5-6-19(14)25(27)28)29-13-15-3-2-4-16(10-15)20(26)22-7-8-24-12-17(21)11-23-24/h2-6,9-12H,7-8,13H2,1H3,(H,22,26)
InChIKeyQJQGYGXMFVOTFY-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19282948
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19282912
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19295482
3-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]benzamide
CID 19283361
1-ethyl-4-[[3-[(3-methyl-4-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398428
N-[(1-ethylpyrazol-3-yl)methyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19331090
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19287546
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282878
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408820
N-methyl-3-[(3-methyl-4-nitrophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19452133

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide (CID 19282819) is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is Cc1cc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
The InChIKey is QJQGYGXMFVOTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-14-9-18(5-6-19(14)25(27)28)29-13-15-3-2-4-16(10-15)20(26)22-7-8-24-12-17(21)11-23-24/h2-6,9-12H,7-8,13H2,1H3,(H,22,26).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide has a molecular weight of 459.30 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19282819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).