tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C27H29ClN6O3 — CID 154628056

About tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 154628056) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 154628056
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ncc(-c5cccc(Cl)c5)o4)c3)cn2)CC1
• InChI: InChI=1S/C27H29ClN6O3/c1-27(2,3)37-26(35)33-9-7-21(8-10-33)34-16-19(14-32-34)18-12-22(24(29)30-13-18)25-31-15-23(36-25)17-5-4-6-20(28)11-17/h4-6,11-16,21H,7-10H2,1-3H3,(H2,29,30)
• InChIKey: BPNBZKFNGNGJLR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 154628056) is tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4ncc(-c5cccc(Cl)c5)o4)c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is BPNBZKFNGNGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-27(2,3)37-26(35)33-9-7-21(8-10-33)34-16-19(14-32-34)18-12-22(24(29)30-13-18)25-31-15-23(36-25)17-5-4-6-20(28)11-17/h4-6,11-16,21H,7-10H2,1-3H3,(H2,29,30).

What are the key properties of tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 521.02 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154628056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).