[3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C29H44N6O6 — CID 175804438

About [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 175804438) has the molecular formula C29H44N6O6 and a molecular weight of 572.71 g/mol. Its IUPAC name is [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 175804438
• Molecular Formula: C29H44N6O6
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.33
• IUPAC Name: [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: C#CCOCCOCCOCCn1cc(C(=O)Nc2cc(C3CCC(OC(=O)NC(C)C)C3)nn2C(C)(C)C)cn1
• InChI: InChI=1S/C29H44N6O6/c1-7-11-38-13-15-40-16-14-39-12-10-34-20-23(19-30-34)27(36)32-26-18-25(33-35(26)29(4,5)6)22-8-9-24(17-22)41-28(37)31-21(2)3/h1,18-22,24H,8-17H2,2-6H3,(H,31,37)(H,32,36)
• InChIKey: YFNHMOGJZUHZDF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 130.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 175804438) is [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is C#CCOCCOCCOCCn1cc(C(=O)Nc2cc(C3CCC(OC(=O)NC(C)C)C3)nn2C(C)(C)C)cn1.

What is the InChIKey of [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is YFNHMOGJZUHZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O6/c1-7-11-38-13-15-40-16-14-39-12-10-34-20-23(19-30-34)27(36)32-26-18-25(33-35(26)29(4,5)6)22-8-9-24(17-22)41-28(37)31-21(2)3/h1,18-22,24H,8-17H2,2-6H3,(H,31,37)(H,32,36).

What are the key properties of [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

[3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 572.71 g/mol, XLogP of 3.54, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-tert-butyl-5-[[1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]pyrazole-4-carbonyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 175804438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).