methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate

C24H17F4N3O5 — CID 19286538

IUPACmethyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)o2)cc1
InChIInChI=1S/C24H17F4N3O5/c1-34-24(33)13-2-4-14(5-3-13)35-12-15-6-7-19(36-15)23(32)29-20-8-9-31(30-20)11-16-21(27)17(25)10-18(26)22(16)28/h2-10H,11-12H2,1H3,(H,29,30,32)
InChIKeyHTHKDNYODBVORQ-UHFFFAOYSA-N
MW503.41 g/mol
LogP4.70
Rot. Bonds8

About methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19286538) has the molecular formula C24H17F4N3O5 and a molecular weight of 503.41 g/mol. Its IUPAC name is methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19286538
Molecular FormulaC24H17F4N3O5
Molecular Weight503.41 g/mol
Exact Mass503.11
IUPAC Namemethyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)o2)cc1
InChIInChI=1S/C24H17F4N3O5/c1-34-24(33)13-2-4-14(5-3-13)35-12-15-6-7-19(36-15)23(32)29-20-8-9-31(30-20)11-16-21(27)17(25)10-18(26)22(16)28/h2-10H,11-12H2,1H3,(H,29,30,32)
InChIKeyHTHKDNYODBVORQ-UHFFFAOYSA-N
XLogP4.70
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19286546
methyl 4-[[5-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19285444
5-[(4-acetylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19283760
5-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19284570
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19285609
5-[(4-fluorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 4076935
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19402963
5-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19403152
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19283770
5-[(4-acetylphenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19284879
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19285453
methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449044

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19286538) is methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)c(F)cc(F)c4F)n3)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is HTHKDNYODBVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O5/c1-34-24(33)13-2-4-14(5-3-13)35-12-15-6-7-19(36-15)23(32)29-20-8-9-31(30-20)11-16-21(27)17(25)10-18(26)22(16)28/h2-10H,11-12H2,1H3,(H,29,30,32).
What are the key properties of methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 503.41 g/mol, XLogP of 4.70, 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-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19286538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).