3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde

C14H16N2O2 — CID 708263

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1nc(C)cc1C
InChIInChI=1S/C14H16N2O2/c1-10-6-11(2)16(15-10)8-13-7-12(9-17)4-5-14(13)18-3/h4-7,9H,8H2,1-3H3
InChIKeyXEUFDSHRBLJIJK-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.37
Rot. Bonds4

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde

3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 708263) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
PubChem CID708263
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1nc(C)cc1C
InChIInChI=1S/C14H16N2O2/c1-10-6-11(2)16(15-10)8-13-7-12(9-17)4-5-14(13)18-3/h4-7,9H,8H2,1-3H3
InChIKeyXEUFDSHRBLJIJK-UHFFFAOYSA-N
XLogP2.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62018791
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 63810139
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
CID 166920797
(E)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543248
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
2-[1-[(5-formyl-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 23005855
(E)-2-(benzenesulfonyl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-enenitrile
CID 1294900
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569271
N-[(E)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 6873438
(5E)-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547282
2-(2-chlorophenoxy)-N-[(Z)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]acetamide
CID 5431797

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde (CID 708263) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1nc(C)cc1C.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is XEUFDSHRBLJIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-6-11(2)16(15-10)8-13-7-12(9-17)4-5-14(13)18-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 244.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 708263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).