tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate

C24H31ClN4O3 — CID 46512346

About tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 46512346) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 46512346
• Molecular Formula: C24H31ClN4O3
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.21
• IUPAC Name: tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H31ClN4O3/c1-17-20(18(2)29(26-17)16-19-8-6-7-9-21(19)25)10-11-22(30)27-12-14-28(15-13-27)23(31)32-24(3,4)5/h6-11H,12-16H2,1-5H3/b11-10+
• InChIKey: OHGOKDMFFVLLHU-ZHACJKMWSA-N
• XLogP: 4.29
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate (CID 46512346) is tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is OHGOKDMFFVLLHU-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-17-20(18(2)29(26-17)16-19-8-6-7-9-21(19)25)10-11-22(30)27-12-14-28(15-13-27)23(31)32-24(3,4)5/h6-11H,12-16H2,1-5H3/b11-10+.

What are the key properties of tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?

tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 458.99 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46512346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).