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

C29H25F3N4O3 — CID 46084920

IUPACethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C29H25F3N4O3/c1-2-39-29(38)26-18-27(36(33-26)23-5-3-4-20(30)16-23)19-6-9-22(10-7-19)34-12-14-35(15-13-34)28(37)24-11-8-21(31)17-25(24)32/h3-11,16-18H,2,12-15H2,1H3
InChIKeyBBNKPZFVPNNJDY-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.10
Rot. Bonds6

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

ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46084920) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46084920
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Nameethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C29H25F3N4O3/c1-2-39-29(38)26-18-27(36(33-26)23-5-3-4-20(30)16-23)19-6-9-22(10-7-19)34-12-14-35(15-13-34)28(37)24-11-8-21(31)17-25(24)32/h3-11,16-18H,2,12-15H2,1H3
InChIKeyBBNKPZFVPNNJDY-UHFFFAOYSA-N
XLogP5.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 46084920) is ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)cc2)n(-c2cccc(F)c2)n1.
What is the InChIKey of ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is BBNKPZFVPNNJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-2-39-29(38)26-18-27(36(33-26)23-5-3-4-20(30)16-23)19-6-9-22(10-7-19)34-12-14-35(15-13-34)28(37)24-11-8-21(31)17-25(24)32/h3-11,16-18H,2,12-15H2,1H3.
What are the key properties of ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 534.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46084920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).