diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate

C27H36N4O7 — CID 14879869

IUPACdiethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)n1
InChIInChI=1S/C27H36N4O7/c1-5-23(32)31(20-11-9-8-10-12-20)27(26(35)36-4)13-15-29(16-14-27)17-18-30-22(25(34)38-7-3)19-21(28-30)24(33)37-6-2/h8-12,19H,5-7,13-18H2,1-4H3
InChIKeyVHIHBQSOFDDKIL-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.69
Rot. Bonds11

About diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate

diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate (PubChem CID 14879869) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
PubChem CID14879869
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Namediethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)n(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)n1
InChIInChI=1S/C27H36N4O7/c1-5-23(32)31(20-11-9-8-10-12-20)27(26(35)36-4)13-15-29(16-14-27)17-18-30-22(25(34)38-7-3)19-21(28-30)24(33)37-6-2/h8-12,19H,5-7,13-18H2,1-4H3
InChIKeyVHIHBQSOFDDKIL-UHFFFAOYSA-N
XLogP2.69
TPSA120.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate with MolForge

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 3-[(2-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843033
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
dimethyl 1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylate
CID 1251544
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
Ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260938
Ethyl 6-(cyclohexylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260942
Ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260946
Ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260950
Ethyl 5-(4-fluorophenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260959
Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260969

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate (CID 14879869) is diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)n(CCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)n1.
What is the InChIKey of diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
The InChIKey is VHIHBQSOFDDKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-5-23(32)31(20-11-9-8-10-12-20)27(26(35)36-4)13-15-29(16-14-27)17-18-30-22(25(34)38-7-3)19-21(28-30)24(33)37-6-2/h8-12,19H,5-7,13-18H2,1-4H3.
What are the key properties of diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate?
diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate has a molecular weight of 528.61 g/mol, XLogP of 2.69, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 14879869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).