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

C27H22BrClN4O3S — CID 155678335

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

methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate (PubChem CID 155678335) has the molecular formula C27H22BrClN4O3S and a molecular weight of 597.92 g/mol. Its IUPAC name is methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate
• PubChem CID: 155678335
• Molecular Formula: C27H22BrClN4O3S
• Molecular Weight: 597.92 g/mol
• Exact Mass: 596.03
• IUPAC Name: methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate
• SMILES: CCCCc1ccc(C#Cc2cc(C(=O)OC)c(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)s2)cc1
• InChI: InChI=1S/C27H22BrClN4O3S/c1-3-4-6-17-8-10-18(11-9-17)12-13-19-15-20(27(35)36-2)26(37-19)31-25(34)22-16-23(28)32-33(22)24-21(29)7-5-14-30-24/h5,7-11,14-16H,3-4,6H2,1-2H3,(H,31,34)
• InChIKey: LXGHINAJQSUIBN-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.92
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-butylphenyl)ethynyl]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate (CID 155678335) is methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)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-butylphenyl)ethynyl]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate is CCCCc1ccc(C#Cc2cc(C(=O)OC)c(NC(=O)c3cc(Br)nn3-c3ncccc3Cl)s2)cc1.

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

The InChIKey is LXGHINAJQSUIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN4O3S/c1-3-4-6-17-8-10-18(11-9-17)12-13-19-15-20(27(35)36-2)26(37-19)31-25(34)22-16-23(28)32-33(22)24-21(29)7-5-14-30-24/h5,7-11,14-16H,3-4,6H2,1-2H3,(H,31,34).

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

methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-butylphenyl)ethynyl]thiophene-3-carboxylate has a molecular weight of 597.92 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-butylphenyl)ethynyl]thiophene-3-carboxylate is sourced from PubChem (CID 155678335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).