ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate

C27H26N6O3S — CID 46303890

About ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 46303890) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate
• PubChem CID: 46303890
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(CC)Sc1nnc2cc(C)c3ccccc3n12
• InChI: InChI=1S/C27H26N6O3S/c1-4-22(37-27-31-30-23-15-17(3)19-13-9-10-14-21(19)32(23)27)25(34)29-24-20(26(35)36-5-2)16-28-33(24)18-11-7-6-8-12-18/h6-16,22H,4-5H2,1-3H3,(H,29,34)
• InChIKey: AADKLIXLNWMFPB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate?

The IUPAC name of ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate (CID 46303890) is ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(CC)Sc1nnc2cc(C)c3ccccc3n12.

What is the InChIKey of ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate?

The InChIKey is AADKLIXLNWMFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-4-22(37-27-31-30-23-15-17(3)19-13-9-10-14-21(19)32(23)27)25(34)29-24-20(26(35)36-5-2)16-28-33(24)18-11-7-6-8-12-18/h6-16,22H,4-5H2,1-3H3,(H,29,34).

What are the key properties of ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate?

ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 46303890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).