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

C29H24F4N4O3 — CID 46093345

IUPACethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H24F4N4O3/c1-2-40-29(39)24-17-25(37(34-24)21-9-5-19(30)6-10-21)18-3-7-20(8-4-18)35-13-15-36(16-14-35)28(38)22-11-12-23(31)27(33)26(22)32/h3-12,17H,2,13-16H2,1H3
InChIKeyYCDAEDKDJDGCQS-UHFFFAOYSA-N
MW552.53 g/mol
LogP5.23
Rot. Bonds6

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

ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (PubChem CID 46093345) 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-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
PubChem CID46093345
Molecular FormulaC29H24F4N4O3
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C29H24F4N4O3/c1-2-40-29(39)24-17-25(37(34-24)21-9-5-19(30)6-10-21)18-3-7-20(8-4-18)35-13-15-36(16-14-35)28(38)22-11-12-23(31)27(33)26(22)32/h3-12,17H,2,13-16H2,1H3
InChIKeyYCDAEDKDJDGCQS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
2-[5-ethoxycarbonyl-3-(4-morpholin-4-ylphenyl)pyrazol-1-yl]benzoic Acid
CID 4386631
ethyl 4-benzoyl-1-(2-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234270
ethyl 4-benzoyl-1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
CID 1234273
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
1-(2,4-Difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylic acid
CID 3877688
Ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate
CID 162656674
[2-(Ethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2436306
[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate
CID 52920577
methyl 5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 748159
3-(4-fluorophenyl)-1-methyl-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-5-carboxamide
CID 71105844
2-methyl-5-phenyl-2H-pyrazole-3-carboxylic acid ((R)-2-fluoro-4-morpholin-2-yl-phenyl)-amide
CID 71112733

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate (CID 46093345) is ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)c(F)c4F)CC3)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
The InChIKey is YCDAEDKDJDGCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-2-40-29(39)24-17-25(37(34-24)21-9-5-19(30)6-10-21)18-3-7-20(8-4-18)35-13-15-36(16-14-35)28(38)22-11-12-23(31)27(33)26(22)32/h3-12,17H,2,13-16H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[4-[4-(2,3,4-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-(2,3,4-trifluorobenzoyl)piperazin-1-yl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46093345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).