diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate

C16H17IN2O4 — CID 135309002

IUPACdiethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)c(C(=O)OCC)c1I
InChIInChI=1S/C16H17IN2O4/c1-3-22-15(20)13-12(17)14(16(21)23-4-2)19(18-13)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyWFOXVCMWJWLHNX-UHFFFAOYSA-N
MW428.23 g/mol
LogP2.89
Rot. Bonds6

About diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate

diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate (PubChem CID 135309002) has the molecular formula C16H17IN2O4 and a molecular weight of 428.23 g/mol. Its IUPAC name is diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
PubChem CID135309002
Molecular FormulaC16H17IN2O4
Molecular Weight428.23 g/mol
Exact Mass428.02
IUPAC Namediethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)c(C(=O)OCC)c1I
InChIInChI=1S/C16H17IN2O4/c1-3-22-15(20)13-12(17)14(16(21)23-4-2)19(18-13)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyWFOXVCMWJWLHNX-UHFFFAOYSA-N
XLogP2.89
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
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ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 1-benzyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26137849
(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate
CID 165067539
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-benzyl-4-(2-ethoxyethenyl)-5-methoxypyrazole-3-carboxylate
CID 175092016
ethyl 1-benzyl-5-(1-ethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26220369
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057
ethyl 5-[(4-acetamidophenyl)methyl]-1-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26143774

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate (CID 135309002) is diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate is CCOC(=O)c1nn(Cc2ccccc2)c(C(=O)OCC)c1I.
What is the InChIKey of diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate?
The InChIKey is WFOXVCMWJWLHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O4/c1-3-22-15(20)13-12(17)14(16(21)23-4-2)19(18-13)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate?
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate has a molecular weight of 428.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate is sourced from PubChem (CID 135309002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).