ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

C22H24N4O4 — CID 55873971

About ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55873971) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
• PubChem CID: 55873971
• Molecular Formula: C22H24N4O4
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.18
• IUPAC Name: ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1ccn(-c2cccc(NC(=O)c3[nH]c(C)c(C(C)=O)c3CC)c2)n1
• InChI: InChI=1S/C22H24N4O4/c1-5-17-19(14(4)27)13(3)23-20(17)21(28)24-15-8-7-9-16(12-15)26-11-10-18(25-26)22(29)30-6-2/h7-12,23H,5-6H2,1-4H3,(H,24,28)
• InChIKey: ZTRSXQLNODDDPP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 55873971) is ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)c3[nH]c(C)c(C(C)=O)c3CC)c2)n1.

What is the InChIKey of ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?

The InChIKey is ZTRSXQLNODDDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-5-17-19(14(4)27)13(3)23-20(17)21(28)24-15-8-7-9-16(12-15)26-11-10-18(25-26)22(29)30-6-2/h7-12,23H,5-6H2,1-4H3,(H,24,28).

What are the key properties of ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?

ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55873971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).