methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate

C22H25N3O5 — CID 19293722

IUPACmethyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3nc(C)cc3C)o2)cc1
InChIInChI=1S/C22H25N3O5/c1-15-13-16(2)25(24-15)12-4-11-23-21(26)20-10-9-19(30-20)14-29-18-7-5-17(6-8-18)22(27)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyORPUEGQCZRLYSP-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.28
Rot. Bonds9

About methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19293722) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19293722
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3nc(C)cc3C)o2)cc1
InChIInChI=1S/C22H25N3O5/c1-15-13-16(2)25(24-15)12-4-11-23-21(26)20-10-9-19(30-20)14-29-18-7-5-17(6-8-18)22(27)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyORPUEGQCZRLYSP-UHFFFAOYSA-N
XLogP3.28
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467311
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19467609
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19293688
methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19326054
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295675
5-[(4-acetylphenoxy)methyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283169
4-[(3-chlorophenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293748
methyl 4-[[5-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19282861
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
methyl 4-[[5-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337567
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19330078
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19295468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate (CID 19293722) is methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3nc(C)cc3C)o2)cc1.
What is the InChIKey of methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is ORPUEGQCZRLYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-13-16(2)25(24-15)12-4-11-23-21(26)20-10-9-19(30-20)14-29-18-7-5-17(6-8-18)22(27)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26).
What are the key properties of methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 411.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19293722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).