3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole

C11H17IN2O2 — CID 166940250

IUPAC3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
SMILESCn1nc(CI)cc1COC1CCCCO1
InChIInChI=1S/C11H17IN2O2/c1-14-10(6-9(7-12)13-14)8-16-11-4-2-3-5-15-11/h6,11H,2-5,7-8H2,1H3
InChIKeyXJZGBDPZKHQQOD-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.40
Rot. Bonds4

About 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole

3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole (PubChem CID 166940250) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
PubChem CID166940250
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
SMILESCn1nc(CI)cc1COC1CCCCO1
InChIInChI=1S/C11H17IN2O2/c1-14-10(6-9(7-12)13-14)8-16-11-4-2-3-5-15-11/h6,11H,2-5,7-8H2,1H3
InChIKeyXJZGBDPZKHQQOD-UHFFFAOYSA-N
XLogP2.40
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 162435947
1-methyl-5-[[(2R)-oxan-2-yl]oxymethyl]pyrazol-3-amine
CID 124673951
3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
CID 18613292
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
3-(cyclopropylmethyl)-5-(oxan-2-yloxymethyl)-1,2-oxazole
CID 164718904
tert-butyl-[[4-ethyl-5-(oxan-2-yloxymethyl)thiophen-2-yl]methoxy]-dimethylsilane
CID 170986126
3-(oxan-2-yloxymethyl)-5-pentyl-1,2-oxazole
CID 66952939
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
5-iodo-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 86687194
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
The IUPAC name of 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole (CID 166940250) is 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
The canonical SMILES for 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole is Cn1nc(CI)cc1COC1CCCCO1.
What is the InChIKey of 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
The InChIKey is XJZGBDPZKHQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-14-10(6-9(7-12)13-14)8-16-11-4-2-3-5-15-11/h6,11H,2-5,7-8H2,1H3.
What are the key properties of 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole?
3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole has a molecular weight of 336.17 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 166940250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).