tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate

C20H26FN3O2 — CID 90241365

IUPACtert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(F)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H26FN3O2/c1-20(2,3)26-19(25)24-11-9-15(10-12-24)18-13-17(22-23(18)4)14-5-7-16(21)8-6-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyHROVUGRPVDZNPR-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 90241365) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
PubChem CID90241365
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nametert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(F)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H26FN3O2/c1-20(2,3)26-19(25)24-11-9-15(10-12-24)18-13-17(22-23(18)4)14-5-7-16(21)8-6-14/h5-8,13,15H,9-12H2,1-4H3
InChIKeyHROVUGRPVDZNPR-UHFFFAOYSA-N
XLogP4.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate (CID 90241365) is tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate is Cn1nc(-c2ccc(F)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HROVUGRPVDZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-20(2,3)26-19(25)24-11-9-15(10-12-24)18-13-17(22-23(18)4)14-5-7-16(21)8-6-14/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90241365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).