tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

C28H31ClN4O5 — CID 46281086

About tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281086) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 46281086
• Molecular Formula: C28H31ClN4O5
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.20
• IUPAC Name: tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H31ClN4O5/c1-28(2,3)38-27(35)32-12-10-19(11-13-32)25-22(16-31-33(25)21-7-5-20(29)6-8-21)26(34)30-15-18-4-9-23-24(14-18)37-17-36-23/h4-9,14,16,19H,10-13,15,17H2,1-3H3,(H,30,34)
• InChIKey: IXPUNMJTFBLUIN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281086) is tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2-c2ccc(Cl)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is IXPUNMJTFBLUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-28(2,3)38-27(35)32-12-10-19(11-13-32)25-22(16-31-33(25)21-7-5-20(29)6-8-21)26(34)30-15-18-4-9-23-24(14-18)37-17-36-23/h4-9,14,16,19H,10-13,15,17H2,1-3H3,(H,30,34).

What are the key properties of tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 539.03 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).