tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C21H24F3N3O3 — CID 172994038

IUPACtert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(C=O)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-20(2,3)30-19(29)26-8-6-16(7-9-26)27-12-15(11-25-27)17-5-4-14(13-28)10-18(17)21(22,23)24/h4-5,10-13,16H,6-9H2,1-3H3
InChIKeyBXWJESKDISTIRU-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 172994038) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID172994038
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nametert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(C=O)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-20(2,3)30-19(29)26-8-6-16(7-9-26)27-12-15(11-25-27)17-5-4-14(13-28)10-18(17)21(22,23)24/h4-5,10-13,16H,6-9H2,1-3H3
InChIKeyBXWJESKDISTIRU-UHFFFAOYSA-N
XLogP4.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171115707
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172877641
tert-butyl 3-[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 172907076
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 172994038) is tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(C=O)cc3C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BXWJESKDISTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-20(2,3)30-19(29)26-8-6-16(7-9-26)27-12-15(11-25-27)17-5-4-14(13-28)10-18(17)21(22,23)24/h4-5,10-13,16H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172994038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).