2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde

C12H12N2O3 — CID 39225131

IUPAC2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde
SMILESCOc1cc(-c2cnn(C)c2)cc(C=O)c1O
InChIInChI=1S/C12H12N2O3/c1-14-6-10(5-13-14)8-3-9(7-15)12(16)11(4-8)17-2/h3-7,16H,1-2H3
InChIKeyDZRMTPIBKMPBGX-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.61
Rot. Bonds3

About 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde

2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde (PubChem CID 39225131) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde
PubChem CID39225131
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde
SMILESCOc1cc(-c2cnn(C)c2)cc(C=O)c1O
InChIInChI=1S/C12H12N2O3/c1-14-6-10(5-13-14)8-3-9(7-15)12(16)11(4-8)17-2/h3-7,16H,1-2H3
InChIKeyDZRMTPIBKMPBGX-UHFFFAOYSA-N
XLogP1.61
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde (CID 39225131) is 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde is COc1cc(-c2cnn(C)c2)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
The InChIKey is DZRMTPIBKMPBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14-6-10(5-13-14)8-3-9(7-15)12(16)11(4-8)17-2/h3-7,16H,1-2H3.
What are the key properties of 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde?
2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-(1-methylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 39225131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).