5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde

C12H12N2O3 — CID 776333

IUPAC5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2[nH]ncc2C=O)cc1OC
InChIInChI=1S/C12H12N2O3/c1-16-10-4-3-8(5-11(10)17-2)12-9(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
InChIKeyMVOHBLRFSWSWBD-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.91
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde

5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 776333) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID776333
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCOc1ccc(-c2[nH]ncc2C=O)cc1OC
InChIInChI=1S/C12H12N2O3/c1-16-10-4-3-8(5-11(10)17-2)12-9(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
InChIKeyMVOHBLRFSWSWBD-UHFFFAOYSA-N
XLogP1.91
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde (CID 776333) is 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde is COc1ccc(-c2[nH]ncc2C=O)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is MVOHBLRFSWSWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-16-10-4-3-8(5-11(10)17-2)12-9(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14).
What are the key properties of 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde?
5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 776333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).