ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate

C27H30N4O3 — CID 141479373

IUPACethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(-c2ccc(OC)cc2)c1CCn1c(C)cnc1C
InChIInChI=1S/C27H30N4O3/c1-6-34-27(32)25-24(15-16-30-19(3)17-28-20(30)4)26(21-9-13-23(33-5)14-10-21)31(29-25)22-11-7-18(2)8-12-22/h7-14,17H,6,15-16H2,1-5H3
InChIKeyKVDNPFYPLLUDHS-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.09
Rot. Bonds8

About ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 141479373) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID141479373
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(-c2ccc(OC)cc2)c1CCn1c(C)cnc1C
InChIInChI=1S/C27H30N4O3/c1-6-34-27(32)25-24(15-16-30-19(3)17-28-20(30)4)26(21-9-13-23(33-5)14-10-21)31(29-25)22-11-7-18(2)8-12-22/h7-14,17H,6,15-16H2,1-5H3
InChIKeyKVDNPFYPLLUDHS-UHFFFAOYSA-N
XLogP5.09
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 141479373) is ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(-c2ccc(OC)cc2)c1CCn1c(C)cnc1C.
What is the InChIKey of ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is KVDNPFYPLLUDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-6-34-27(32)25-24(15-16-30-19(3)17-28-20(30)4)26(21-9-13-23(33-5)14-10-21)31(29-25)22-11-7-18(2)8-12-22/h7-14,17H,6,15-16H2,1-5H3.
What are the key properties of ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,5-dimethylimidazol-1-yl)ethyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 141479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).