tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate

C21H27ClFN3O3 — CID 164914463

IUPACtert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(Oc1ccnn1C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H27ClFN3O3/c1-14(17-6-5-15(22)13-18(17)23)28-19-7-10-24-26(19)16-8-11-25(12-9-16)20(27)29-21(2,3)4/h5-7,10,13-14,16H,8-9,11-12H2,1-4H3
InChIKeyFQSOGRZXLKXHLT-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 164914463) has the molecular formula C21H27ClFN3O3 and a molecular weight of 423.92 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID164914463
Molecular FormulaC21H27ClFN3O3
Molecular Weight423.92 g/mol
Exact Mass423.17
IUPAC Nametert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(Oc1ccnn1C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H27ClFN3O3/c1-14(17-6-5-15(22)13-18(17)23)28-19-7-10-24-26(19)16-8-11-25(12-9-16)20(27)29-21(2,3)4/h5-7,10,13-14,16H,8-9,11-12H2,1-4H3
InChIKeyFQSOGRZXLKXHLT-UHFFFAOYSA-N
XLogP5.39
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate (CID 164914463) is tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate is CC(Oc1ccnn1C1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FQSOGRZXLKXHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O3/c1-14(17-6-5-15(22)13-18(17)23)28-19-7-10-24-26(19)16-8-11-25(12-9-16)20(27)29-21(2,3)4/h5-7,10,13-14,16H,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 423.92 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164914463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).