5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide

C20H20BrN3O4 — CID 19297569

IUPAC5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-14(25)15-3-5-17(6-4-15)27-13-18-7-8-19(28-18)20(26)22-9-2-10-24-12-16(21)11-23-24/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,26)
InChIKeyLYFIAGNEZCIGGI-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.84
Rot. Bonds9

About 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide

5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide (PubChem CID 19297569) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide
PubChem CID19297569
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3cc(Br)cn3)o2)cc1
InChIInChI=1S/C20H20BrN3O4/c1-14(25)15-3-5-17(6-4-15)27-13-18-7-8-19(28-18)20(26)22-9-2-10-24-12-16(21)11-23-24/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,26)
InChIKeyLYFIAGNEZCIGGI-UHFFFAOYSA-N
XLogP3.84
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19297483
methyl 4-[[5-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19282861
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carboxamide
CID 19297574
N-[2-(4-bromopyrazol-1-yl)ethyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19282730
N-[3-(4-methylpyrazol-1-yl)propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19328019
5-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283408
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19297459
5-[(4-tert-butylphenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 19452599
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19450633
5-[(4-fluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 19297951
methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449071
N-[3-(4-chloropyrazol-1-yl)propyl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19330323

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide (CID 19297569) is 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide is CC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3cc(Br)cn3)o2)cc1.
What is the InChIKey of 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide?
The InChIKey is LYFIAGNEZCIGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-14(25)15-3-5-17(6-4-15)27-13-18-7-8-19(28-18)20(26)22-9-2-10-24-12-16(21)11-23-24/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,26).
What are the key properties of 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide?
5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide has a molecular weight of 446.30 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetylphenoxy)methyl]-N-[3-(4-bromopyrazol-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 19297569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).