ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

C29H24F4N4O3 — CID 46093344

IUPACethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4c(F)cc(F)cc4F)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H24F4N4O3/c1-2-40-29(39)25-17-26(37(34-25)22-9-5-19(30)6-10-22)18-3-7-21(8-4-18)35-11-13-36(14-12-35)28(38)27-23(32)15-20(31)16-24(27)33/h3-10,15-17H,2,11-14H2,1H3
InChIKeyJDEDVHYYUISUHK-UHFFFAOYSA-N
MW552.53 g/mol
LogP5.23
Rot. Bonds6

About ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46093344) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46093344
Molecular FormulaC29H24F4N4O3
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4c(F)cc(F)cc4F)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H24F4N4O3/c1-2-40-29(39)25-17-26(37(34-25)22-9-5-19(30)6-10-22)18-3-7-21(8-4-18)35-11-13-36(14-12-35)28(38)27-23(32)15-20(31)16-24(27)33/h3-10,15-17H,2,11-14H2,1H3
InChIKeyJDEDVHYYUISUHK-UHFFFAOYSA-N
XLogP5.23
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46093344) is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4c(F)cc(F)cc4F)CC3)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is JDEDVHYYUISUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-2-40-29(39)25-17-26(37(34-25)22-9-5-19(30)6-10-22)18-3-7-21(8-4-18)35-11-13-36(14-12-35)28(38)27-23(32)15-20(31)16-24(27)33/h3-10,15-17H,2,11-14H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate has a molecular weight of 552.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46093344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).