methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate

C24H20BrN3O5 — CID 19449071

IUPACmethyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3cccc(Cn4cc(Br)cn4)c3)o2)cc1
InChIInChI=1S/C24H20BrN3O5/c1-31-24(30)17-5-7-20(8-6-17)32-15-21-9-10-22(33-21)23(29)27-19-4-2-3-16(11-19)13-28-14-18(25)12-26-28/h2-12,14H,13,15H2,1H3,(H,27,29)
InChIKeyRXAWUFHWJLBEAE-UHFFFAOYSA-N
MW510.34 g/mol
LogP4.90
Rot. Bonds8

About methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19449071) has the molecular formula C24H20BrN3O5 and a molecular weight of 510.34 g/mol. Its IUPAC name is methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19449071
Molecular FormulaC24H20BrN3O5
Molecular Weight510.34 g/mol
Exact Mass509.06
IUPAC Namemethyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3cccc(Cn4cc(Br)cn4)c3)o2)cc1
InChIInChI=1S/C24H20BrN3O5/c1-31-24(30)17-5-7-20(8-6-17)32-15-21-9-10-22(33-21)23(29)27-19-4-2-3-16(11-19)13-28-14-18(25)12-26-28/h2-12,14H,13,15H2,1H3,(H,27,29)
InChIKeyRXAWUFHWJLBEAE-UHFFFAOYSA-N
XLogP4.90
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454562
methyl 4-[[5-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449147
methyl 4-[[5-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19282861
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 996913
5-[(3-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]furan-2-carboxamide
CID 19446183
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19403922
5-[(4-acetylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346867
methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449083
methyl 4-[[5-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19336047
methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19394653
5-[(4-methoxyphenoxy)methyl]-N-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide
CID 19451164
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19410192

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19449071) is methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3cccc(Cn4cc(Br)cn4)c3)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is RXAWUFHWJLBEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O5/c1-31-24(30)17-5-7-20(8-6-17)32-15-21-9-10-22(33-21)23(29)27-19-4-2-3-16(11-19)13-28-14-18(25)12-26-28/h2-12,14H,13,15H2,1H3,(H,27,29).
What are the key properties of methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 510.34 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[3-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19449071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).