4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole

C17H15IN2O — CID 126676613

IUPAC4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole
SMILESICc1cnn(-c2cccc(COc3ccccc3)c2)c1
InChIInChI=1S/C17H15IN2O/c18-10-15-11-19-20(12-15)16-6-4-5-14(9-16)13-21-17-7-2-1-3-8-17/h1-9,11-12H,10,13H2
InChIKeyUBAQWNKTEOPARA-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.39
Rot. Bonds5

About 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole

4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole (PubChem CID 126676613) has the molecular formula C17H15IN2O and a molecular weight of 390.22 g/mol. Its IUPAC name is 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole.

Molecular Properties

Compound Name4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole
PubChem CID126676613
Molecular FormulaC17H15IN2O
Molecular Weight390.22 g/mol
Exact Mass390.02
IUPAC Name4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole
SMILESICc1cnn(-c2cccc(COc3ccccc3)c2)c1
InChIInChI=1S/C17H15IN2O/c18-10-15-11-19-20(12-15)16-6-4-5-14(9-16)13-21-17-7-2-1-3-8-17/h1-9,11-12H,10,13H2
InChIKeyUBAQWNKTEOPARA-UHFFFAOYSA-N
XLogP4.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylphenoxy)methyl]-1-phenylpyrazole
CID 60710496
4-[(4-bromophenoxy)methyl]-1-phenylpyrazole
CID 43090504
4-[(4-chlorophenoxy)methyl]-1-phenylpyrazole
CID 60710740
3-chloro-5-[(1-phenylpyrazol-4-yl)methoxy]pyridazine
CID 171090153
CID 178111479
CID 178111479
2-[(1-phenylpyrazol-4-yl)methoxy]phenol
CID 43332182
1-phenyl-4-[(1-propylpyrazol-4-yl)oxymethyl]pyrazole
CID 116804941
4-[(4-fluorophenyl)methoxy]-1-phenylpyrazole
CID 117234072
4-[(3-methoxyphenyl)methylsulfinylmethyl]-1-phenylpyrazole
CID 75426285
2-(3-phenylmethoxyphenyl)tetrazole
CID 54488600
N-[3-(methoxymethyl)phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 32639224
N'-[2-(3-methylphenoxy)acetyl]-3-(1-phenylpyrazol-4-yl)propanehydrazide
CID 35768091

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole?
The IUPAC name of 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole (CID 126676613) is 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole.
What is the SMILES notation for 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole?
The canonical SMILES for 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole is ICc1cnn(-c2cccc(COc3ccccc3)c2)c1.
What is the InChIKey of 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole?
The InChIKey is UBAQWNKTEOPARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O/c18-10-15-11-19-20(12-15)16-6-4-5-14(9-16)13-21-17-7-2-1-3-8-17/h1-9,11-12H,10,13H2.
What are the key properties of 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole?
4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole has a molecular weight of 390.22 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1-[3-(phenoxymethyl)phenyl]pyrazole is sourced from PubChem (CID 126676613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).