methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide

C19H20I3N3O5 — CID 162220006

IUPACmethyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide
SMILESCOC(=O)C1=NCC(I)=C1.COC(=O)c1cc(I)n(Cc2ccc(OC)cc2)n1.I
InChIInChI=1S/C13H13IN2O3.C6H6INO2.HI/c1-18-10-5-3-9(4-6-10)8-16-12(14)7-11(15-16)13(17)19-2;1-10-6(9)5-2-4(7)3-8-5;/h3-7H,8H2,1-2H3;2H,3H2,1H3;1H
InChIKeyVLBHPPDNDJYOLA-UHFFFAOYSA-N
MW751.10 g/mol
LogP3.88
Rot. Bonds5

About methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide

methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide (PubChem CID 162220006) has the molecular formula C19H20I3N3O5 and a molecular weight of 751.10 g/mol. Its IUPAC name is methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide
PubChem CID162220006
Molecular FormulaC19H20I3N3O5
Molecular Weight751.10 g/mol
Exact Mass750.85
IUPAC Namemethyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide
SMILESCOC(=O)C1=NCC(I)=C1.COC(=O)c1cc(I)n(Cc2ccc(OC)cc2)n1.I
InChIInChI=1S/C13H13IN2O3.C6H6INO2.HI/c1-18-10-5-3-9(4-6-10)8-16-12(14)7-11(15-16)13(17)19-2;1-10-6(9)5-2-4(7)3-8-5;/h3-7H,8H2,1-2H3;2H,3H2,1H3;1H
InChIKeyVLBHPPDNDJYOLA-UHFFFAOYSA-N
XLogP3.88
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.10
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide?
The IUPAC name of methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide (CID 162220006) is methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide is COC(=O)C1=NCC(I)=C1.COC(=O)c1cc(I)n(Cc2ccc(OC)cc2)n1.I.
What is the InChIKey of methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide?
The InChIKey is VLBHPPDNDJYOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3.C6H6INO2.HI/c1-18-10-5-3-9(4-6-10)8-16-12(14)7-11(15-16)13(17)19-2;1-10-6(9)5-2-4(7)3-8-5;/h3-7H,8H2,1-2H3;2H,3H2,1H3;1H.
What are the key properties of methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide?
methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide has a molecular weight of 751.10 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate;methyl 3-iodo-2H-pyrrole-5-carboxylate;hydroiodide is sourced from PubChem (CID 162220006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).