tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate

C24H25F7N4O2S — CID 118431978

IUPACtert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)s2)CC1
InChIInChI=1S/C24H25F7N4O2S/c1-22(2,3)37-21(36)34-10-8-33(9-11-34)20-7-6-18(38-20)17-13-19(23(27,28)24(29,30)31)32-35(17)16-5-4-14(25)12-15(16)26/h4-7,12,17H,8-11,13H2,1-3H3
InChIKeyAQAJNLPEXSBAFA-UHFFFAOYSA-N
MW566.54 g/mol
LogP6.59
Rot. Bonds4

About tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate (PubChem CID 118431978) has the molecular formula C24H25F7N4O2S and a molecular weight of 566.54 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate
PubChem CID118431978
Molecular FormulaC24H25F7N4O2S
Molecular Weight566.54 g/mol
Exact Mass566.16
IUPAC Nametert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)s2)CC1
InChIInChI=1S/C24H25F7N4O2S/c1-22(2,3)37-21(36)34-10-8-33(9-11-34)20-7-6-18(38-20)17-13-19(23(27,28)24(29,30)31)32-35(17)16-5-4-14(25)12-15(16)26/h4-7,12,17H,8-11,13H2,1-3H3
InChIKeyAQAJNLPEXSBAFA-UHFFFAOYSA-N
XLogP6.59
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[3-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118432080
tert-butyl 4-[2-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118431772
1-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenyl]piperidine
CID 118432146
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 162443568
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate (CID 118431978) is tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(C(F)(F)C(F)(F)F)=NN3c3ccc(F)cc3F)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate?
The InChIKey is AQAJNLPEXSBAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F7N4O2S/c1-22(2,3)37-21(36)34-10-8-33(9-11-34)20-7-6-18(38-20)17-13-19(23(27,28)24(29,30)31)32-35(17)16-5-4-14(25)12-15(16)26/h4-7,12,17H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate has a molecular weight of 566.54 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(2,4-difluorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydropyrazol-3-yl]thiophen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118431978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).