dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C30H29N3O8 — CID 169388941

IUPACdimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1ccc(NC(=O)COc2ccc(-c3nn(-c4ccccc4)c(C(=O)OC)c3C(=O)OC)cc2OC)cc1
InChIInChI=1S/C30H29N3O8/c1-5-40-22-14-12-20(13-15-22)31-25(34)18-41-23-16-11-19(17-24(23)37-2)27-26(29(35)38-3)28(30(36)39-4)33(32-27)21-9-7-6-8-10-21/h6-17H,5,18H2,1-4H3,(H,31,34)
InChIKeyBXMANWTUKYITLE-UHFFFAOYSA-N
MW559.58 g/mol
LogP4.54
Rot. Bonds11

About dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388941) has the molecular formula C30H29N3O8 and a molecular weight of 559.58 g/mol. Its IUPAC name is dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388941
Molecular FormulaC30H29N3O8
Molecular Weight559.58 g/mol
Exact Mass559.20
IUPAC Namedimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1ccc(NC(=O)COc2ccc(-c3nn(-c4ccccc4)c(C(=O)OC)c3C(=O)OC)cc2OC)cc1
InChIInChI=1S/C30H29N3O8/c1-5-40-22-14-12-20(13-15-22)31-25(34)18-41-23-16-11-19(17-24(23)37-2)27-26(29(35)38-3)28(30(36)39-4)33(32-27)21-9-7-6-8-10-21/h6-17H,5,18H2,1-4H3,(H,31,34)
InChIKeyBXMANWTUKYITLE-UHFFFAOYSA-N
XLogP4.54
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389076
dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389096
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389075
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 169389365
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
N-(4-ethoxy-3-methoxyphenyl)-2-(4-phenylphenoxy)acetamide
CID 9100487
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388941) is dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCOc1ccc(NC(=O)COc2ccc(-c3nn(-c4ccccc4)c(C(=O)OC)c3C(=O)OC)cc2OC)cc1.
What is the InChIKey of dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is BXMANWTUKYITLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O8/c1-5-40-22-14-12-20(13-15-22)31-25(34)18-41-23-16-11-19(17-24(23)37-2)27-26(29(35)38-3)28(30(36)39-4)33(32-27)21-9-7-6-8-10-21/h6-17H,5,18H2,1-4H3,(H,31,34).
What are the key properties of dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 559.58 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).