3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole

C11H11IN2O — CID 122574019

IUPAC3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2ccc(I)n2)cc1
InChIInChI=1S/C11H11IN2O/c1-15-10-4-2-9(3-5-10)8-14-7-6-11(12)13-14/h2-7H,8H2,1H3
InChIKeyZGCJMOCRTUMWTM-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.54
Rot. Bonds3

About 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole

3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole (PubChem CID 122574019) has the molecular formula C11H11IN2O and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
PubChem CID122574019
Molecular FormulaC11H11IN2O
Molecular Weight314.13 g/mol
Exact Mass313.99
IUPAC Name3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2ccc(I)n2)cc1
InChIInChI=1S/C11H11IN2O/c1-15-10-4-2-9(3-5-10)8-14-7-6-11(12)13-14/h2-7H,8H2,1H3
InChIKeyZGCJMOCRTUMWTM-UHFFFAOYSA-N
XLogP2.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid
CID 175477435
1-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole
CID 70375481
CID 175373939
CID 175373939
1-[(3,4-difluorophenyl)methyl]-3-iodopyrazole
CID 82935303
1-[(3-chloro-4-fluorophenyl)methyl]-3-iodopyrazole
CID 103042247
1-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-N,N-dimethylpiperidin-4-amine
CID 141188332
1-[(4-methoxyphenyl)methyl]-N-phenylpyrazole-3-carboxamide
CID 154079523
3-iodo-1-(2-methoxyethyl)pyrazole
CID 79788054
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
lithium 1-[(4-methoxyphenyl)methyl]-4H-pyrazol-4-ide
CID 23691147
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
3-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]benzene-1,3-dicarboxamide
CID 136533551

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole (CID 122574019) is 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole is COc1ccc(Cn2ccc(I)n2)cc1.
What is the InChIKey of 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
The InChIKey is ZGCJMOCRTUMWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O/c1-15-10-4-2-9(3-5-10)8-14-7-6-11(12)13-14/h2-7H,8H2,1H3.
What are the key properties of 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole has a molecular weight of 314.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 122574019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).