(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide

C35H32ClN5O2S — CID 140672136

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

(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide (PubChem CID 140672136) has the molecular formula C35H32ClN5O2S and a molecular weight of 622.19 g/mol. Its IUPAC name is (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide.

Molecular Properties

• Compound Name: (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide
• PubChem CID: 140672136
• Molecular Formula: C35H32ClN5O2S
• Molecular Weight: 622.19 g/mol
• Exact Mass: 621.20
• IUPAC Name: (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide
• SMILES: C=CCO/N=C(\CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(CC)c1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C35H32ClN5O2S/c1-3-23-43-39-31(34(42)40(4-2)32-25-41(38-33(32)36)30-21-14-22-37-24-30)26-44-35(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h3,5-22,24-25H,1,4,23,26H2,2H3/b39-31+
• InChIKey: VWXLDPMDXVFGPX-KGHBKMJJSA-N
• XLogP: 7.56
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.19
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide (CID 140672136) is (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide.

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

The canonical SMILES for (2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide is C=CCO/N=C(\CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(CC)c1cn(-c2cccnc2)nc1Cl.

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

The InChIKey is VWXLDPMDXVFGPX-KGHBKMJJSA-N. The full InChI is InChI=1S/C35H32ClN5O2S/c1-3-23-43-39-31(34(42)40(4-2)32-25-41(38-33(32)36)30-21-14-22-37-24-30)26-44-35(27-15-8-5-9-16-27,28-17-10-6-11-18-28)29-19-12-7-13-20-29/h3,5-22,24-25H,1,4,23,26H2,2H3/b39-31+.

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

(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide has a molecular weight of 622.19 g/mol, XLogP of 7.56, 13 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)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide is sourced from PubChem (CID 140672136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).