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

C25H24ClN5O5 — CID 141479385

IUPACethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(OC)cc2)c1CCn1c([N+](=O)[O-])cnc1C
InChIInChI=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
InChIKeyDZGJAFRLCZPKRR-UHFFFAOYSA-N
MW509.95 g/mol
LogP5.03
Rot. Bonds9

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 Nameethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate
PubChem CID141479385
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Nameethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(OC)cc2)c1CCn1c([N+](=O)[O-])cnc1C
InChIInChI=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
InChIKeyDZGJAFRLCZPKRR-UHFFFAOYSA-N
XLogP5.03
TPSA114.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).