tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate

C25H29FN4O2 — CID 71237908

IUPACtert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCn1nc(C2(c3ccccn3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O2/c1-24(2,3)32-23(31)30-15-12-25(13-16-30,21-7-5-6-14-27-21)22-17-20(29(4)28-22)18-8-10-19(26)11-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3
InChIKeyBDQSQCXVDSVWJB-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate

tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate (PubChem CID 71237908) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
PubChem CID71237908
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Nametert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate
SMILESCn1nc(C2(c3ccccn3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O2/c1-24(2,3)32-23(31)30-15-12-25(13-16-30,21-7-5-6-14-27-21)22-17-20(29(4)28-22)18-8-10-19(26)11-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3
InChIKeyBDQSQCXVDSVWJB-UHFFFAOYSA-N
XLogP4.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.94
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-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate (CID 71237908) is tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate is Cn1nc(C2(c3ccccn3)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
The InChIKey is BDQSQCXVDSVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-24(2,3)32-23(31)30-15-12-25(13-16-30,21-7-5-6-14-27-21)22-17-20(29(4)28-22)18-8-10-19(26)11-9-18/h5-11,14,17H,12-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate?
tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-4-pyridin-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 71237908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).