diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

C24H32N4O4 — CID 135257993

IUPACdiethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C1CCN(Cc2ccccc2)CC1)C(=O)OCC
InChIInChI=1S/C24H32N4O4/c1-4-31-23(29)21(24(30)32-5-2)16-25-22-15-18(3)26-28(22)20-11-13-27(14-12-20)17-19-9-7-6-8-10-19/h6-10,15-16,20,25H,4-5,11-14,17H2,1-3H3
InChIKeyNLSXTIFQZZBVHV-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.45
Rot. Bonds9

About diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate

diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (PubChem CID 135257993) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
PubChem CID135257993
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Namediethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C)nn1C1CCN(Cc2ccccc2)CC1)C(=O)OCC
InChIInChI=1S/C24H32N4O4/c1-4-31-23(29)21(24(30)32-5-2)16-25-22-15-18(3)26-28(22)20-11-13-27(14-12-20)17-19-9-7-6-8-10-19/h6-10,15-16,20,25H,4-5,11-14,17H2,1-3H3
InChIKeyNLSXTIFQZZBVHV-UHFFFAOYSA-N
XLogP3.45
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]pyrrole-2-carboxylic acid
CID 69374181
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
diethyl 2-[[(2-tert-butyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
CID 2766161
N-[2-(1-benzylpiperidin-4-yl)pyrazol-3-yl]-2-methoxybenzamide
CID 25450557
2-(1-benzylpiperidin-4-yl)-N-(5-methyl-2-propylpyrazol-3-yl)acetamide
CID 134706145
ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
CID 45353226
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
N-[2-[1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 42565376
N-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
CID 25369393
ethyl 1-(1-benzylpiperidin-4-yl)piperidine-2-carboxylate
CID 2846487
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate (CID 135257993) is diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C)nn1C1CCN(Cc2ccccc2)CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
The InChIKey is NLSXTIFQZZBVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-4-31-23(29)21(24(30)32-5-2)16-25-22-15-18(3)26-28(22)20-11-13-27(14-12-20)17-19-9-7-6-8-10-19/h6-10,15-16,20,25H,4-5,11-14,17H2,1-3H3.
What are the key properties of diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate?
diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate has a molecular weight of 440.54 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[2-(1-benzylpiperidin-4-yl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 135257993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).