methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate

C22H21ClF3N3O5 — CID 19326054

IUPACmethyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3nc(C(F)(F)F)c(Cl)c3C)o2)cc1
InChIInChI=1S/C22H21ClF3N3O5/c1-13-18(23)19(22(24,25)26)28-29(13)11-3-10-27-20(30)17-9-8-16(34-17)12-33-15-6-4-14(5-7-15)21(31)32-2/h4-9H,3,10-12H2,1-2H3,(H,27,30)
InChIKeyKNDWPVGYNMZFCW-UHFFFAOYSA-N
MW499.87 g/mol
LogP4.64
Rot. Bonds9

About methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19326054) has the molecular formula C22H21ClF3N3O5 and a molecular weight of 499.87 g/mol. Its IUPAC name is methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19326054
Molecular FormulaC22H21ClF3N3O5
Molecular Weight499.87 g/mol
Exact Mass499.11
IUPAC Namemethyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3nc(C(F)(F)F)c(Cl)c3C)o2)cc1
InChIInChI=1S/C22H21ClF3N3O5/c1-13-18(23)19(22(24,25)26)28-29(13)11-3-10-27-20(30)17-9-8-16(34-17)12-33-15-6-4-14(5-7-15)21(31)32-2/h4-9H,3,10-12H2,1-2H3,(H,27,30)
InChIKeyKNDWPVGYNMZFCW-UHFFFAOYSA-N
XLogP4.64
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.87
LogP ≤ 54.64
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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19325923
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
CID 19326057
methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19293722
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19295468
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448179
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19324096
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19295449
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19325988
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417083
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19295430
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19324002
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19295513

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate (CID 19326054) is methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)NCCCn3nc(C(F)(F)F)c(Cl)c3C)o2)cc1.
What is the InChIKey of methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is KNDWPVGYNMZFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O5/c1-13-18(23)19(22(24,25)26)28-29(13)11-3-10-27-20(30)17-9-8-16(34-17)12-33-15-6-4-14(5-7-15)21(31)32-2/h4-9H,3,10-12H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 499.87 g/mol, XLogP of 4.64, 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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19326054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).