methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate

C26H23ClFN3O5 — CID 19393782

IUPACmethyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)cccc4Cl)c3C)o2)cc1
InChIInChI=1S/C26H23ClFN3O5/c1-15-24(16(2)31(30-15)13-20-21(27)5-4-6-22(20)28)29-25(32)23-12-11-19(36-23)14-35-18-9-7-17(8-10-18)26(33)34-3/h4-12H,13-14H2,1-3H3,(H,29,32)
InChIKeyFYRLYFRZNDOVDU-UHFFFAOYSA-N
MW511.94 g/mol
LogP5.55
Rot. Bonds8

About methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19393782) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19393782
Molecular FormulaC26H23ClFN3O5
Molecular Weight511.94 g/mol
Exact Mass511.13
IUPAC Namemethyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)cccc4Cl)c3C)o2)cc1
InChIInChI=1S/C26H23ClFN3O5/c1-15-24(16(2)31(30-15)13-20-21(27)5-4-6-22(20)28)29-25(32)23-12-11-19(36-23)14-35-18-9-7-17(8-10-18)26(33)34-3/h4-12H,13-14H2,1-3H3,(H,29,32)
InChIKeyFYRLYFRZNDOVDU-UHFFFAOYSA-N
XLogP5.55
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,6-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19393742
methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337987
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19393652
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19337718
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
methyl 2-[[4-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406610
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19335422
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19393687
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19393849
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19346560
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19393782) is methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)cccc4Cl)c3C)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is FYRLYFRZNDOVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-15-24(16(2)31(30-15)13-20-21(27)5-4-6-22(20)28)29-25(32)23-12-11-19(36-23)14-35-18-9-7-17(8-10-18)26(33)34-3/h4-12H,13-14H2,1-3H3,(H,29,32).
What are the key properties of methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 511.94 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19393782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).