methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate

C24H16BrClN4O4S — CID 155678338

About methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate

methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate (PubChem CID 155678338) has the molecular formula C24H16BrClN4O4S and a molecular weight of 571.84 g/mol. Its IUPAC name is methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate
• PubChem CID: 155678338
• Molecular Formula: C24H16BrClN4O4S
• Molecular Weight: 571.84 g/mol
• Exact Mass: 569.98
• IUPAC Name: methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate
• SMILES: COC(=O)c1cc(C#Cc2ccc(OC)cc2)sc1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H16BrClN4O4S/c1-33-15-8-5-14(6-9-15)7-10-16-12-17(24(32)34-2)23(35-16)28-22(31)19-13-20(25)29-30(19)21-18(26)4-3-11-27-21/h3-6,8-9,11-13H,1-2H3,(H,28,31)
• InChIKey: WMJDRKMGEJBYEG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.84
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate (CID 155678338) is methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate is COC(=O)c1cc(C#Cc2ccc(OC)cc2)sc1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate?

The InChIKey is WMJDRKMGEJBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClN4O4S/c1-33-15-8-5-14(6-9-15)7-10-16-12-17(24(32)34-2)23(35-16)28-22(31)19-13-20(25)29-30(19)21-18(26)4-3-11-27-21/h3-6,8-9,11-13H,1-2H3,(H,28,31).

What are the key properties of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate?

methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate has a molecular weight of 571.84 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate is sourced from PubChem (CID 155678338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).