methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate

C24H18F2N2O2 — CID 19586865

IUPACmethyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H18F2N2O2/c1-30-24(29)19-4-2-3-16(13-19)15-28-23(18-7-11-21(26)12-8-18)14-22(27-28)17-5-9-20(25)10-6-17/h2-14H,15H2,1H3
InChIKeyYATPBBUFIQOKOP-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.33
Rot. Bonds5

About methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate

methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 19586865) has the molecular formula C24H18F2N2O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate
PubChem CID19586865
Molecular FormulaC24H18F2N2O2
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Namemethyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H18F2N2O2/c1-30-24(29)19-4-2-3-16(13-19)15-28-23(18-7-11-21(26)12-8-18)14-22(27-28)17-5-9-20(25)10-6-17/h2-14H,15H2,1H3
InChIKeyYATPBBUFIQOKOP-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate (CID 19586865) is methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is YATPBBUFIQOKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O2/c1-30-24(29)19-4-2-3-16(13-19)15-28-23(18-7-11-21(26)12-8-18)14-22(27-28)17-5-9-20(25)10-6-17/h2-14H,15H2,1H3.
What are the key properties of methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate?
methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 404.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,5-bis(4-fluorophenyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19586865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).