methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate

C25H22BrN3O5 — CID 19394653

IUPACmethyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(C)cc4)cc3Br)o2)cc1
InChIInChI=1S/C25H22BrN3O5/c1-16-3-5-17(6-4-16)13-29-14-21(26)23(28-29)27-24(30)22-12-11-20(34-22)15-33-19-9-7-18(8-10-19)25(31)32-2/h3-12,14H,13,15H2,1-2H3,(H,27,28,30)
InChIKeyOAPJGJXFYISARJ-UHFFFAOYSA-N
MW524.37 g/mol
LogP5.21
Rot. Bonds8

About methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19394653) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19394653
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Namemethyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(C)cc4)cc3Br)o2)cc1
InChIInChI=1S/C25H22BrN3O5/c1-16-3-5-17(6-4-16)13-29-14-21(26)23(28-29)27-24(30)22-12-11-20(34-22)15-33-19-9-7-18(8-10-19)25(31)32-2/h3-12,14H,13,15H2,1-2H3,(H,27,28,30)
InChIKeyOAPJGJXFYISARJ-UHFFFAOYSA-N
XLogP5.21
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19347201
methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337987
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345093
methyl 4-[[5-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19287852
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19284185
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19284324
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19284366
methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449083
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19400726
methyl 4-[[5-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337567
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19345106
methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19449114

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19394653) is methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3nn(Cc4ccc(C)cc4)cc3Br)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is OAPJGJXFYISARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-16-3-5-17(6-4-16)13-29-14-21(26)23(28-29)27-24(30)22-12-11-20(34-22)15-33-19-9-7-18(8-10-19)25(31)32-2/h3-12,14H,13,15H2,1-2H3,(H,27,28,30).
What are the key properties of methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 524.37 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19394653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).