ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

C29H27N3O6 — CID 46094237

IUPACethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)C(OC(C)=O)c3ccccc3)c2)n(-c2ccccc2OC)n1
InChIInChI=1S/C29H27N3O6/c1-4-37-29(35)23-18-25(32(31-23)24-15-8-9-16-26(24)36-3)21-13-10-14-22(17-21)30-28(34)27(38-19(2)33)20-11-6-5-7-12-20/h5-18,27H,4H2,1-3H3,(H,30,34)
InChIKeyBFILGHXLPIBWTM-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.97
Rot. Bonds9

About ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 46094237) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID46094237
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Nameethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)C(OC(C)=O)c3ccccc3)c2)n(-c2ccccc2OC)n1
InChIInChI=1S/C29H27N3O6/c1-4-37-29(35)23-18-25(32(31-23)24-15-8-9-16-26(24)36-3)21-13-10-14-22(17-21)30-28(34)27(38-19(2)33)20-11-6-5-7-12-20/h5-18,27H,4H2,1-3H3,(H,30,34)
InChIKeyBFILGHXLPIBWTM-UHFFFAOYSA-N
XLogP4.97
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92771184
ethyl 5-[3-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 92820852
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094393
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094326
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92769830
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094188
ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46109435
ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094333
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate (CID 46094237) is ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)C(OC(C)=O)c3ccccc3)c2)n(-c2ccccc2OC)n1.
What is the InChIKey of ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is BFILGHXLPIBWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-4-37-29(35)23-18-25(32(31-23)24-15-8-9-16-26(24)36-3)21-13-10-14-22(17-21)30-28(34)27(38-19(2)33)20-11-6-5-7-12-20/h5-18,27H,4H2,1-3H3,(H,30,34).
What are the key properties of ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).