tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C26H31ClN4O3 — CID 175975727

About tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175975727) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 175975727
• Molecular Formula: C26H31ClN4O3
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.21
• IUPAC Name: tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C[C@@H](Oc1cncc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H31ClN4O3/c1-18(19-5-7-22(27)8-6-19)33-24-13-20(14-28-16-24)21-15-29-31(17-21)23-9-11-30(12-10-23)25(32)34-26(2,3)4/h5-8,13-18,23H,9-12H2,1-4H3/t18-/m1/s1
• InChIKey: OZRURUJTKOQYLD-GOSISDBHSA-N
• XLogP: 6.31
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 175975727) is tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](Oc1cncc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is OZRURUJTKOQYLD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-18(19-5-7-22(27)8-6-19)33-24-13-20(14-28-16-24)21-15-29-31(17-21)23-9-11-30(12-10-23)25(32)34-26(2,3)4/h5-8,13-18,23H,9-12H2,1-4H3/t18-/m1/s1.

What are the key properties of tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-[(1R)-1-(4-chlorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175975727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).