1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole

C16H19IN2O — CID 166123054

IUPAC1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole
SMILESC[C@@H]1CC(I)C[C@H](c2cnn(Cc3ccccc3)c2)O1
InChIInChI=1S/C16H19IN2O/c1-12-7-15(17)8-16(20-12)14-9-18-19(11-14)10-13-5-3-2-4-6-13/h2-6,9,11-12,15-16H,7-8,10H2,1H3/t12-,15?,16-/m1/s1
InChIKeyHZLDLWCKKHNQAF-IATLWXBXSA-N
MW382.25 g/mol
LogP3.97
Rot. Bonds3

About 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole

1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole (PubChem CID 166123054) has the molecular formula C16H19IN2O and a molecular weight of 382.25 g/mol. Its IUPAC name is 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole
PubChem CID166123054
Molecular FormulaC16H19IN2O
Molecular Weight382.25 g/mol
Exact Mass382.05
IUPAC Name1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole
SMILESC[C@@H]1CC(I)C[C@H](c2cnn(Cc3ccccc3)c2)O1
InChIInChI=1S/C16H19IN2O/c1-12-7-15(17)8-16(20-12)14-9-18-19(11-14)10-13-5-3-2-4-6-13/h2-6,9,11-12,15-16H,7-8,10H2,1H3/t12-,15?,16-/m1/s1
InChIKeyHZLDLWCKKHNQAF-IATLWXBXSA-N
XLogP3.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.97
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

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CID 86870426
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N-[(1-benzylpyrazol-4-yl)methyl]-1-methylcyclopropan-1-amine
CID 115635172
1-benzyl-N-(2,3-dimethylcyclobutyl)pyrazol-4-amine
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2-(1-benzylpyrazol-4-yl)oxolane-3-carboxylic acid
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(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-dimethylhydrazine
CID 83005209
N-[(1-benzylpyrazol-4-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79353122
N-[(1-benzylpyrazol-4-yl)methyl]-4-methylpiperazine-1-sulfonamide
CID 146105041
N-[(1-benzylpyrazol-4-yl)methyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole?
The IUPAC name of 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole (CID 166123054) is 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole.
What is the SMILES notation for 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole?
The canonical SMILES for 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole is C[C@@H]1CC(I)C[C@H](c2cnn(Cc3ccccc3)c2)O1.
What is the InChIKey of 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole?
The InChIKey is HZLDLWCKKHNQAF-IATLWXBXSA-N. The full InChI is InChI=1S/C16H19IN2O/c1-12-7-15(17)8-16(20-12)14-9-18-19(11-14)10-13-5-3-2-4-6-13/h2-6,9,11-12,15-16H,7-8,10H2,1H3/t12-,15?,16-/m1/s1.
What are the key properties of 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole?
1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole has a molecular weight of 382.25 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole is sourced from PubChem (CID 166123054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).