[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid

C19H16BFN2O6 — CID 169387582

IUPAC[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
SMILESCOC(=O)c1c(-c2cc(F)ccc2B(O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H16BFN2O6/c1-28-18(24)15-16(13-10-11(21)8-9-14(13)20(26)27)22-23(17(15)19(25)29-2)12-6-4-3-5-7-12/h3-10,26-27H,1-2H3
InChIKeyYDFUOTVEJJJIDM-UHFFFAOYSA-N
MW398.16 g/mol
LogP0.93
Rot. Bonds5

About [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid

[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid (PubChem CID 169387582) has the molecular formula C19H16BFN2O6 and a molecular weight of 398.16 g/mol. Its IUPAC name is [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
PubChem CID169387582
Molecular FormulaC19H16BFN2O6
Molecular Weight398.16 g/mol
Exact Mass398.11
IUPAC Name[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid
SMILESCOC(=O)c1c(-c2cc(F)ccc2B(O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H16BFN2O6/c1-28-18(24)15-16(13-10-11(21)8-9-14(13)20(26)27)22-23(17(15)19(25)29-2)12-6-4-3-5-7-12/h3-10,26-27H,1-2H3
InChIKeyYDFUOTVEJJJIDM-UHFFFAOYSA-N
XLogP0.93
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.16
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388008
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
dimethyl 3-(2-fluoro-4-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387493
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388067
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389900
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390088

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid?
The IUPAC name of [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid (CID 169387582) is [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid?
The canonical SMILES for [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid is COC(=O)c1c(-c2cc(F)ccc2B(O)O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid?
The InChIKey is YDFUOTVEJJJIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BFN2O6/c1-28-18(24)15-16(13-10-11(21)8-9-14(13)20(26)27)22-23(17(15)19(25)29-2)12-6-4-3-5-7-12/h3-10,26-27H,1-2H3.
What are the key properties of [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid?
[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid has a molecular weight of 398.16 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 169387582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).