tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate

C28H34N6O5 — CID 168945494

About tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate

tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate (PubChem CID 168945494) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate
• PubChem CID: 168945494
• Molecular Formula: C28H34N6O5
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate
• SMILES: CC(C)(C)OC(=O)CCCCOc1cnccc1Nc1c(C#N)c(-c2ccc([N+](=O)[O-])cc2)nn1C(C)(C)C
• InChI: InChI=1S/C28H34N6O5/c1-27(2,3)33-26(21(17-29)25(32-33)19-10-12-20(13-11-19)34(36)37)31-22-14-15-30-18-23(22)38-16-8-7-9-24(35)39-28(4,5)6/h10-15,18H,7-9,16H2,1-6H3,(H,30,31)
• InChIKey: PYSZCJBHHXMZBT-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 145.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate?

The IUPAC name of tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate (CID 168945494) is tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate.

What is the SMILES notation for tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate?

The canonical SMILES for tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate is CC(C)(C)OC(=O)CCCCOc1cnccc1Nc1c(C#N)c(-c2ccc([N+](=O)[O-])cc2)nn1C(C)(C)C.

What is the InChIKey of tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate?

The InChIKey is PYSZCJBHHXMZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-27(2,3)33-26(21(17-29)25(32-33)19-10-12-20(13-11-19)34(36)37)31-22-14-15-30-18-23(22)38-16-8-7-9-24(35)39-28(4,5)6/h10-15,18H,7-9,16H2,1-6H3,(H,30,31).

What are the key properties of tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate?

tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate has a molecular weight of 534.62 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-[[1-tert-butyl-4-cyano-3-(4-nitrophenyl)pyrazol-5-yl]amino]-3-pyridinyl]oxy]pentanoate is sourced from PubChem (CID 168945494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).