ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate

C24H23N5O4S — CID 31924990

About ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate (PubChem CID 31924990) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
• PubChem CID: 31924990
• Molecular Formula: C24H23N5O4S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.15
• IUPAC Name: ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2ccc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cc2)c1C
• InChI: InChI=1S/C24H23N5O4S/c1-4-33-24(32)17-12-25-29(14(17)3)16-9-7-15(8-10-16)26-21(30)20-13(2)19-22(34-20)27-18-6-5-11-28(18)23(19)31/h7-10,12H,4-6,11H2,1-3H3,(H,26,30)
• InChIKey: QJTPERMHQRTJCV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate (CID 31924990) is ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cc2)c1C.

What is the InChIKey of ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate?

The InChIKey is QJTPERMHQRTJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-4-33-24(32)17-12-25-29(14(17)3)16-9-7-15(8-10-16)26-21(30)20-13(2)19-22(34-20)27-18-6-5-11-28(18)23(19)31/h7-10,12H,4-6,11H2,1-3H3,(H,26,30).

What are the key properties of ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate?

ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-1-[4-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 31924990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).