tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate

C30H33ClN4O5 — CID 135974981

About tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 135974981) has the molecular formula C30H33ClN4O5 and a molecular weight of 565.07 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 135974981
• Molecular Formula: C30H33ClN4O5
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.21
• IUPAC Name: tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1
• InChI: InChI=1S/C30H33ClN4O5/c1-30(2,3)40-29(39)35-15-5-4-6-25(35)28(38)32-23-12-8-20(9-13-23)7-10-21-19-34(16-17-36)33-27(21)24-18-22(31)11-14-26(24)37/h8-9,11-14,18-19,25,36-37H,4-6,15-17H2,1-3H3,(H,32,38)/t25-/m1/s1
• InChIKey: BPFAVWYYZLMUME-RUZDIDTESA-N
• XLogP: 5.03
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 135974981) is tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1.

What is the InChIKey of tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is BPFAVWYYZLMUME-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-30(2,3)40-29(39)35-15-5-4-6-25(35)28(38)32-23-12-8-20(9-13-23)7-10-21-19-34(16-17-36)33-27(21)24-18-22(31)11-14-26(24)37/h8-9,11-14,18-19,25,36-37H,4-6,15-17H2,1-3H3,(H,32,38)/t25-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 135974981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).