1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone

C36H24F2N4O5 — CID 139233195

IUPAC1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1ccc(Oc2ccc(C(=O)c3cn(-c4ccc(F)cc4)nc3C(C)=O)cc2)cc1
InChIInChI=1S/C36H24F2N4O5/c1-21(43)33-31(19-41(39-33)27-11-7-25(37)8-12-27)35(45)23-3-15-29(16-4-23)47-30-17-5-24(6-18-30)36(46)32-20-42(40-34(32)22(2)44)28-13-9-26(38)10-14-28/h3-20H,1-2H3
InChIKeyPNVILTUKRDXPNT-UHFFFAOYSA-N
MW630.61 g/mol
LogP7.00
Rot. Bonds10

About 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone

1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone (PubChem CID 139233195) has the molecular formula C36H24F2N4O5 and a molecular weight of 630.61 g/mol. Its IUPAC name is 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone
PubChem CID139233195
Molecular FormulaC36H24F2N4O5
Molecular Weight630.61 g/mol
Exact Mass630.17
IUPAC Name1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1ccc(Oc2ccc(C(=O)c3cn(-c4ccc(F)cc4)nc3C(C)=O)cc2)cc1
InChIInChI=1S/C36H24F2N4O5/c1-21(43)33-31(19-41(39-33)27-11-7-25(37)8-12-27)35(45)23-3-15-29(16-4-23)47-30-17-5-24(6-18-30)36(46)32-20-42(40-34(32)22(2)44)28-13-9-26(38)10-14-28/h3-20H,1-2H3
InChIKeyPNVILTUKRDXPNT-UHFFFAOYSA-N
XLogP7.00
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone (CID 139233195) is 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1ccc(Oc2ccc(C(=O)c3cn(-c4ccc(F)cc4)nc3C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
The InChIKey is PNVILTUKRDXPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F2N4O5/c1-21(43)33-31(19-41(39-33)27-11-7-25(37)8-12-27)35(45)23-3-15-29(16-4-23)47-30-17-5-24(6-18-30)36(46)32-20-42(40-34(32)22(2)44)28-13-9-26(38)10-14-28/h3-20H,1-2H3.
What are the key properties of 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone has a molecular weight of 630.61 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[3-acetyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenoxy]benzoyl]-1-(4-fluorophenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 139233195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).