ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate

C16H19IN2O3 — CID 171800575

IUPACethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(I)c(C2CC2)nn1CC12CC(=O)CC1C2
InChIInChI=1S/C16H19IN2O3/c1-2-22-15(21)14-12(17)13(9-3-4-9)18-19(14)8-16-6-10(16)5-11(20)7-16/h9-10H,2-8H2,1H3
InChIKeyDPFVCWQJWMEADI-UHFFFAOYSA-N
MW414.24 g/mol
LogP2.91
Rot. Bonds5

About ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate

ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate (PubChem CID 171800575) has the molecular formula C16H19IN2O3 and a molecular weight of 414.24 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate
PubChem CID171800575
Molecular FormulaC16H19IN2O3
Molecular Weight414.24 g/mol
Exact Mass414.04
IUPAC Nameethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(I)c(C2CC2)nn1CC12CC(=O)CC1C2
InChIInChI=1S/C16H19IN2O3/c1-2-22-15(21)14-12(17)13(9-3-4-9)18-19(14)8-16-6-10(16)5-11(20)7-16/h9-10H,2-8H2,1H3
InChIKeyDPFVCWQJWMEADI-UHFFFAOYSA-N
XLogP2.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate (CID 171800575) is ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate is CCOC(=O)c1c(I)c(C2CC2)nn1CC12CC(=O)CC1C2.
What is the InChIKey of ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate?
The InChIKey is DPFVCWQJWMEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O3/c1-2-22-15(21)14-12(17)13(9-3-4-9)18-19(14)8-16-6-10(16)5-11(20)7-16/h9-10H,2-8H2,1H3.
What are the key properties of ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate?
ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate has a molecular weight of 414.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-4-iodo-1-[(3-oxo-1-bicyclo[3.1.0]hexanyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 171800575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).