ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C22H23N3O6S — CID 55750253

IUPACethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C22H23N3O6S/c1-5-30-22(28)19-16(11-25(24-19)15-9-7-6-8-10-15)31-12-17(26)23-20-18(21(27)29-4)13(2)14(3)32-20/h6-11H,5,12H2,1-4H3,(H,23,26)
InChIKeyZANLOEFCGOSWIN-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.53
Rot. Bonds8

About ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55750253) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55750253
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Nameethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1sc(C)c(C)c1C(=O)OC
InChIInChI=1S/C22H23N3O6S/c1-5-30-22(28)19-16(11-25(24-19)15-9-7-6-8-10-15)31-12-17(26)23-20-18(21(27)29-4)13(2)14(3)32-20/h6-11H,5,12H2,1-4H3,(H,23,26)
InChIKeyZANLOEFCGOSWIN-UHFFFAOYSA-N
XLogP3.53
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750377
methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 51335668
ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
ethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1271174
ethyl 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750542
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 978741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55750253) is ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1sc(C)c(C)c1C(=O)OC.
What is the InChIKey of ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is ZANLOEFCGOSWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-5-30-22(28)19-16(11-25(24-19)15-9-7-6-8-10-15)31-12-17(26)23-20-18(21(27)29-4)13(2)14(3)32-20/h6-11H,5,12H2,1-4H3,(H,23,26).
What are the key properties of ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55750253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).