tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate

C20H25ClFN3O3 — CID 164914431

IUPACtert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H25ClFN3O3/c1-20(2,3)28-19(26)24-9-6-16(7-10-24)25-11-8-18(23-25)27-13-14-4-5-15(21)12-17(14)22/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3
InChIKeyWLMJFTDFZRHZKH-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 164914431) has the molecular formula C20H25ClFN3O3 and a molecular weight of 409.89 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID164914431
Molecular FormulaC20H25ClFN3O3
Molecular Weight409.89 g/mol
Exact Mass409.16
IUPAC Nametert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H25ClFN3O3/c1-20(2,3)28-19(26)24-9-6-16(7-10-24)25-11-8-18(23-25)27-13-14-4-5-15(21)12-17(14)22/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3
InChIKeyWLMJFTDFZRHZKH-UHFFFAOYSA-N
XLogP4.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate (CID 164914431) is tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc(OCc3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WLMJFTDFZRHZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3/c1-20(2,3)28-19(26)24-9-6-16(7-10-24)25-11-8-18(23-25)27-13-14-4-5-15(21)12-17(14)22/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 409.89 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164914431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).