propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate

C7H11IN2O2 — CID 89043955

IUPACpropan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate
SMILESCC(C)OC(=O)C1=NN(I)CC1
InChIInChI=1S/C7H11IN2O2/c1-5(2)12-7(11)6-3-4-10(8)9-6/h5H,3-4H2,1-2H3
InChIKeyIDYABGQLQFTLJC-UHFFFAOYSA-N
MW282.08 g/mol
LogP1.35
Rot. Bonds2

About propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate

propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate (PubChem CID 89043955) has the molecular formula C7H11IN2O2 and a molecular weight of 282.08 g/mol. Its IUPAC name is propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate
PubChem CID89043955
Molecular FormulaC7H11IN2O2
Molecular Weight282.08 g/mol
Exact Mass281.99
IUPAC Namepropan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate
SMILESCC(C)OC(=O)C1=NN(I)CC1
InChIInChI=1S/C7H11IN2O2/c1-5(2)12-7(11)6-3-4-10(8)9-6/h5H,3-4H2,1-2H3
InChIKeyIDYABGQLQFTLJC-UHFFFAOYSA-N
XLogP1.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate (CID 89043955) is propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate is CC(C)OC(=O)C1=NN(I)CC1.
What is the InChIKey of propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is IDYABGQLQFTLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2O2/c1-5(2)12-7(11)6-3-4-10(8)9-6/h5H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate?
propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 282.08 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-iodo-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 89043955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).