tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate

C21H27ClFN3O3 — CID 167388889

IUPACtert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate
SMILESCc1cn(Cc2ccc(Cl)cc2F)nc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27ClFN3O3/c1-14-12-26(13-15-5-6-16(22)11-18(15)23)24-19(14)28-17-7-9-25(10-8-17)20(27)29-21(2,3)4/h5-6,11-12,17H,7-10,13H2,1-4H3
InChIKeyLHQXILUTEQIWQG-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate (PubChem CID 167388889) has the molecular formula C21H27ClFN3O3 and a molecular weight of 423.92 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate
PubChem CID167388889
Molecular FormulaC21H27ClFN3O3
Molecular Weight423.92 g/mol
Exact Mass423.17
IUPAC Nametert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate
SMILESCc1cn(Cc2ccc(Cl)cc2F)nc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27ClFN3O3/c1-14-12-26(13-15-5-6-16(22)11-18(15)23)24-19(14)28-17-7-9-25(10-8-17)20(27)29-21(2,3)4/h5-6,11-12,17H,7-10,13H2,1-4H3
InChIKeyLHQXILUTEQIWQG-UHFFFAOYSA-N
XLogP4.81
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Chloro-3-fluorophenyl)methyl]-2-methyl-2-(1-methylpyrazol-4-yl)morpholine
CID 84594023
Tert-butyl 4-[4-chloro-1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]oxypiperidine-1-carboxylate
CID 163853893
Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]oxypiperidine-1-carboxylate
CID 164168545
Tert-butyl 3-[(4-chloro-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 164914423
tert-butyl 4-[5-[(1R)-1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 164914428
Tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 164914431
Tert-butyl 4-[5-[1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 164914463
tert-butyl 4-[5-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 164914663
Tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 164914867
Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-iodopyrazol-3-yl]oxypiperidine-1-carboxylate
CID 167388872
Tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]oxypiperidine-1-carboxylate
CID 167388923
4-[1-[(4-Chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylic acid
CID 169084050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate (CID 167388889) is tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate is Cc1cn(Cc2ccc(Cl)cc2F)nc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is LHQXILUTEQIWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O3/c1-14-12-26(13-15-5-6-16(22)11-18(15)23)24-19(14)28-17-7-9-25(10-8-17)20(27)29-21(2,3)4/h5-6,11-12,17H,7-10,13H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 423.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpyrazol-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 167388889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).