N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide

C35H30ClN5O2S — CID 118021446

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide (PubChem CID 118021446) has the molecular formula C35H30ClN5O2S and a molecular weight of 620.18 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide.

Molecular Properties

• Compound Name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
• PubChem CID: 118021446
• Molecular Formula: C35H30ClN5O2S
• Molecular Weight: 620.18 g/mol
• Exact Mass: 619.18
• IUPAC Name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
• SMILES: C#CCN(C(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=NOCC)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C35H30ClN5O2S/c1-3-23-40(32-25-41(38-33(32)36)30-21-14-22-37-24-30)34(42)31(39-43-4-2)26-44-35(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h1,5-22,24-25H,4,23,26H2,2H3
• InChIKey: CLVUDVISMLKVKQ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.18
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?

The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide (CID 118021446) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide.

What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?

The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide is C#CCN(C(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=NOCC)c1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?

The InChIKey is CLVUDVISMLKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN5O2S/c1-3-23-40(32-25-41(38-33(32)36)30-21-14-22-37-24-30)34(42)31(39-43-4-2)26-44-35(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h1,5-22,24-25H,4,23,26H2,2H3.

What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide has a molecular weight of 620.18 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide is sourced from PubChem (CID 118021446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).