Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

C₂₈H₃₅ClN₄O₄ — CID 159639033

About Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 159639033) has the molecular formula C₂₈H₃₅ClN₄O₄ and a molecular weight of 527.07 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 159639033
• Molecular Formula: C₂₈H₃₅ClN₄O₄
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.23
• IUPAC Name: tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(Cc1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35ClN4O4/c1-20-15-25(33(31-20)24-8-6-7-22(29)17-24)11-12-26(34)16-21-9-10-23(30-18-21)19-32(13-14-36-5)27(35)37-28(2,3)4/h6-10,15,17-18H,11-14,16,19H2,1-5H3
• InChIKey: IEWYGKPEDHTSQA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The IUPAC name of Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (CID 159639033) is tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

What is the SMILES notation for Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The canonical SMILES for Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1ccc(CC(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is IEWYGKPEDHTSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4/c1-20-15-25(33(31-20)24-8-6-7-22(29)17-24)11-12-26(34)16-21-9-10-23(30-18-21)19-32(13-14-36-5)27(35)37-28(2,3)4/h6-10,15,17-18H,11-14,16,19H2,1-5H3.

What are the key properties of Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 527.07 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[[5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 159639033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159639033 — identifiers, structure, computed properties (public domain)

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