tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate

C20H23ClF3N3O2 — CID 118166974

IUPACtert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClF3N3O2/c1-19(2,3)29-18(28)26-10-8-13(9-11-26)16-12-17(20(22,23)24)25-27(16)15-6-4-14(21)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyFVCIYURDTYMKGW-UHFFFAOYSA-N
MW429.87 g/mol
LogP5.66
Rot. Bonds2

About tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 118166974) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID118166974
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClF3N3O2/c1-19(2,3)29-18(28)26-10-8-13(9-11-26)16-12-17(20(22,23)24)25-27(16)15-6-4-14(21)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyFVCIYURDTYMKGW-UHFFFAOYSA-N
XLogP5.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.87
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-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-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 155674400
1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 130387978
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 118182697
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[1-(4-chlorophenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]piperidine-1-carboxylate
CID 123653936
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 118166974) is tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(C(F)(F)F)nn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is FVCIYURDTYMKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O2/c1-19(2,3)29-18(28)26-10-8-13(9-11-26)16-12-17(20(22,23)24)25-27(16)15-6-4-14(21)5-7-15/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 429.87 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118166974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).