3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde

C13H13IN2O3 — CID 166691759

IUPAC3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCc1cnn(CI)c1
InChIInChI=1S/C13H13IN2O3/c1-18-12-3-2-10(7-17)4-13(12)19-8-11-5-15-16(6-11)9-14/h2-7H,8-9H2,1H3
InChIKeyLWLXVJRKIHDIKG-UHFFFAOYSA-N
MW372.16 g/mol
LogP2.68
Rot. Bonds6

About 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde

3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde (PubChem CID 166691759) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde
PubChem CID166691759
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Name3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCc1cnn(CI)c1
InChIInChI=1S/C13H13IN2O3/c1-18-12-3-2-10(7-17)4-13(12)19-8-11-5-15-16(6-11)9-14/h2-7H,8-9H2,1H3
InChIKeyLWLXVJRKIHDIKG-UHFFFAOYSA-N
XLogP2.68
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995
3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
CID 55147721
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
CID 62126534
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
3-ethoxy-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 78767323
2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 103895057
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3-fluoro-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 103850009
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
3-[(4-formyl-2-methoxyphenoxy)methyl]benzamide
CID 55631819

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde (CID 166691759) is 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1OCc1cnn(CI)c1.
What is the InChIKey of 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde?
The InChIKey is LWLXVJRKIHDIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-18-12-3-2-10(7-17)4-13(12)19-8-11-5-15-16(6-11)9-14/h2-7H,8-9H2,1H3.
What are the key properties of 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde?
3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde has a molecular weight of 372.16 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 166691759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).