ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate

C28H27N3O5 — CID 46094326

IUPACethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)C(C)Oc3ccccc3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H27N3O5/c1-4-35-28(33)25-18-26(31(30-25)22-13-15-23(34-3)16-14-22)20-9-8-10-21(17-20)29-27(32)19(2)36-24-11-6-5-7-12-24/h5-19H,4H2,1-3H3,(H,29,32)
InChIKeyOPSJPEUEZDFYKC-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.13
Rot. Bonds9

About ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate

ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate (PubChem CID 46094326) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
PubChem CID46094326
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nameethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)C(C)Oc3ccccc3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C28H27N3O5/c1-4-35-28(33)25-18-26(31(30-25)22-13-15-23(34-3)16-14-22)20-9-8-10-21(17-20)29-27(32)19(2)36-24-11-6-5-7-12-24/h5-19H,4H2,1-3H3,(H,29,32)
InChIKeyOPSJPEUEZDFYKC-UHFFFAOYSA-N
XLogP5.13
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094303
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92769830
ethyl 5-(3-methoxyphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820286
ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92771184
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094237
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate (CID 46094326) is ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)C(C)Oc3ccccc3)c2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate?
The InChIKey is OPSJPEUEZDFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-4-35-28(33)25-18-26(31(30-25)22-13-15-23(34-3)16-14-22)20-9-8-10-21(17-20)29-27(32)19(2)36-24-11-6-5-7-12-24/h5-19H,4H2,1-3H3,(H,29,32).
What are the key properties of ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).