ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate

C28H27N3O5 — CID 46094009

IUPACethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C28H27N3O5/c1-5-36-28(33)23-17-24(31(30-23)22-11-6-8-18(2)14-22)19-9-7-10-21(15-19)29-27(32)20-12-13-25(34-3)26(16-20)35-4/h6-17H,5H2,1-4H3,(H,29,32)
InChIKeyIZJWZWHXSAFWKY-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.29
Rot. Bonds8

About ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate (PubChem CID 46094009) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
PubChem CID46094009
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nameethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C28H27N3O5/c1-5-36-28(33)23-17-24(31(30-23)22-11-6-8-18(2)14-22)19-9-7-10-21(15-19)29-27(32)20-12-13-25(34-3)26(16-20)35-4/h6-17H,5H2,1-4H3,(H,29,32)
InChIKeyIZJWZWHXSAFWKY-UHFFFAOYSA-N
XLogP5.29
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 5-[3-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094071
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094099
ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094303
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094393
ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094150
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094388
ethyl 1-(3-fluorophenyl)-5-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46094083
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate (CID 46094009) is ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)n(-c2cccc(C)c2)n1.
What is the InChIKey of ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is IZJWZWHXSAFWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-5-36-28(33)23-17-24(31(30-23)22-11-6-8-18(2)14-22)19-9-7-10-21(15-19)29-27(32)20-12-13-25(34-3)26(16-20)35-4/h6-17H,5H2,1-4H3,(H,29,32).
What are the key properties of ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).