diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate

C14H19IN2O4 — CID 126703724

IUPACdiethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(I)nn(CC2(C)CC2)c1C(=O)OCC
InChIInChI=1S/C14H19IN2O4/c1-4-20-12(18)9-10(13(19)21-5-2)17(16-11(9)15)8-14(3)6-7-14/h4-8H2,1-3H3
InChIKeyUIRZHVYQWINLFK-UHFFFAOYSA-N
MW406.22 g/mol
LogP2.64
Rot. Bonds6

About diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate

diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate (PubChem CID 126703724) has the molecular formula C14H19IN2O4 and a molecular weight of 406.22 g/mol. Its IUPAC name is diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate
PubChem CID126703724
Molecular FormulaC14H19IN2O4
Molecular Weight406.22 g/mol
Exact Mass406.04
IUPAC Namediethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(I)nn(CC2(C)CC2)c1C(=O)OCC
InChIInChI=1S/C14H19IN2O4/c1-4-20-12(18)9-10(13(19)21-5-2)17(16-11(9)15)8-14(3)6-7-14/h4-8H2,1-3H3
InChIKeyUIRZHVYQWINLFK-UHFFFAOYSA-N
XLogP2.64
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.64
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-[(1-aminocyclopropyl)methyl]-3-methylpyrazole-4,5-dicarboxylate
CID 144845659
ethyl 3-(1,1-difluoroethyl)-1-[(4,4-difluoro-1-methylcyclohexyl)methyl]-4-methylpyrazole-5-carboxylate
CID 171800500
diethyl 1-[2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-iodopyrazole-4,5-dicarboxylate
CID 118062403
ethyl 5-iodo-3-methyltriazole-4-carboxylate
CID 90298564
ethyl 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(1-methoxycyclopropyl)-4-(trifluoromethyl)pyrazole-5-carboxylate
CID 171800681
ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 5-amino-1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-methylimidazole-4-carboxylate
CID 107165086
ethyl 3,5-dimethyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazole-4-carboxylate
CID 99975546
ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate
CID 171800575
ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate
CID 139414238
ethane;ethyl 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 143211364

Frequently Asked Questions

What is the IUPAC name of diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate (CID 126703724) is diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate is CCOC(=O)c1c(I)nn(CC2(C)CC2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate?
The InChIKey is UIRZHVYQWINLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O4/c1-4-20-12(18)9-10(13(19)21-5-2)17(16-11(9)15)8-14(3)6-7-14/h4-8H2,1-3H3.
What are the key properties of diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate?
diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate has a molecular weight of 406.22 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-iodo-1-[(1-methylcyclopropyl)methyl]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 126703724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).