ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate

C25H24ClN5O5 — CID 141479385

About ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate

ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate (PubChem CID 141479385) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate
• PubChem CID: 141479385
• Molecular Formula: C25H24ClN5O5
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.15
• IUPAC Name: ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(OC)cc2)c1CCn1c([N+](=O)[O-])cnc1C
• InChI: InChI=1S/C25H24ClN5O5/c1-4-36-25(32)23-21(13-14-29-16(2)27-15-22(29)31(33)34)24(17-5-11-20(35-3)12-6-17)30(28-23)19-9-7-18(26)8-10-19/h5-12,15H,4,13-14H2,1-3H3
• InChIKey: DZGJAFRLCZPKRR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 114.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate (CID 141479385) is ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(OC)cc2)c1CCn1c([N+](=O)[O-])cnc1C.

What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate?

The InChIKey is DZGJAFRLCZPKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c1-4-36-25(32)23-21(13-14-29-16(2)27-15-22(29)31(33)34)24(17-5-11-20(35-3)12-6-17)30(28-23)19-9-7-18(26)8-10-19/h5-12,15H,4,13-14H2,1-3H3.

What are the key properties of ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate?

ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate has a molecular weight of 509.95 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 141479385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).