benzyl 4-iodopyrazole-1-carboxylate

C11H9IN2O2 — CID 68838020

IUPACbenzyl 4-iodopyrazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1cc(I)cn1
InChIInChI=1S/C11H9IN2O2/c12-10-6-13-14(7-10)11(15)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyRMOBSWZFJWFDMF-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.67
Rot. Bonds2

About benzyl 4-iodopyrazole-1-carboxylate

benzyl 4-iodopyrazole-1-carboxylate (PubChem CID 68838020) has the molecular formula C11H9IN2O2 and a molecular weight of 328.11 g/mol. Its IUPAC name is benzyl 4-iodopyrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-iodopyrazole-1-carboxylate
PubChem CID68838020
Molecular FormulaC11H9IN2O2
Molecular Weight328.11 g/mol
Exact Mass327.97
IUPAC Namebenzyl 4-iodopyrazole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1cc(I)cn1
InChIInChI=1S/C11H9IN2O2/c12-10-6-13-14(7-10)11(15)16-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyRMOBSWZFJWFDMF-UHFFFAOYSA-N
XLogP2.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-iodopyrazole-1-carboxylate?
The IUPAC name of benzyl 4-iodopyrazole-1-carboxylate (CID 68838020) is benzyl 4-iodopyrazole-1-carboxylate.
What is the SMILES notation for benzyl 4-iodopyrazole-1-carboxylate?
The canonical SMILES for benzyl 4-iodopyrazole-1-carboxylate is O=C(OCc1ccccc1)n1cc(I)cn1.
What is the InChIKey of benzyl 4-iodopyrazole-1-carboxylate?
The InChIKey is RMOBSWZFJWFDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O2/c12-10-6-13-14(7-10)11(15)16-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of benzyl 4-iodopyrazole-1-carboxylate?
benzyl 4-iodopyrazole-1-carboxylate has a molecular weight of 328.11 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-iodopyrazole-1-carboxylate is sourced from PubChem (CID 68838020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).