2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde

C12H12N2O2 — CID 10330920

IUPAC2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
SMILESCOc1ccc(Cn2nccc2C=O)cc1
InChIInChI=1S/C12H12N2O2/c1-16-12-4-2-10(3-5-12)8-14-11(9-15)6-7-13-14/h2-7,9H,8H2,1H3
InChIKeyNESSLHBKUFIHKU-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.75
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde

2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde (PubChem CID 10330920) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
PubChem CID10330920
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
SMILESCOc1ccc(Cn2nccc2C=O)cc1
InChIInChI=1S/C12H12N2O2/c1-16-12-4-2-10(3-5-12)8-14-11(9-15)6-7-13-14/h2-7,9H,8H2,1H3
InChIKeyNESSLHBKUFIHKU-UHFFFAOYSA-N
XLogP1.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.75
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

2-(4-methoxyphenyl)pyrazole-3-carbaldehyde
CID 105454164
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
CID 136922670
2-ethylpyrazole-3-carbaldehyde
CID 7009534
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methylpyrazole-3-carboxamide
CID 87192160
5-[[[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 67220627
1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butan-1-ol
CID 68594297
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
CID 56927385
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 35579074
2-(2-hydroxyethyl)pyrazole-3-carbaldehyde
CID 119030698
4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]pyridine-2-carbaldehyde
CID 121460670
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde (CID 10330920) is 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde is COc1ccc(Cn2nccc2C=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde?
The InChIKey is NESSLHBKUFIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12-4-2-10(3-5-12)8-14-11(9-15)6-7-13-14/h2-7,9H,8H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde?
2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 10330920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).