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

C34H28ClN5O2S — CID 118021413

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

(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide (PubChem CID 118021413) has the molecular formula C34H28ClN5O2S and a molecular weight of 606.15 g/mol. Its IUPAC name is (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide.

Molecular Properties

• Compound Name: (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
• PubChem CID: 118021413
• Molecular Formula: C34H28ClN5O2S
• Molecular Weight: 606.15 g/mol
• Exact Mass: 605.17
• IUPAC Name: (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
• SMILES: C#CCN(C(=O)/C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)=N/OC)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C34H28ClN5O2S/c1-3-22-39(31-24-40(37-32(31)35)29-20-13-21-36-23-29)33(41)30(38-42-2)25-43-34(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h1,4-21,23-24H,22,25H2,2H3/b38-30+
• InChIKey: MOSSAMUZPKRKRV-BIXQXLNPSA-N
• XLogP: 6.61
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.15
LogP ≤ 5	6.61
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 (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide?

The IUPAC name of (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide (CID 118021413) is (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide.

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

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

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

The InChIKey is MOSSAMUZPKRKRV-BIXQXLNPSA-N. The full InChI is InChI=1S/C34H28ClN5O2S/c1-3-22-39(31-24-40(37-32(31)35)29-20-13-21-36-23-29)33(41)30(38-42-2)25-43-34(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h1,4-21,23-24H,22,25H2,2H3/b38-30+.

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

(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide has a molecular weight of 606.15 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide is sourced from PubChem (CID 118021413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).