4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde

C12H12N2O3 — CID 136922670

IUPAC4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
SMILESCOc1ccc(Cn2ncc(O)c2C=O)cc1
InChIInChI=1S/C12H12N2O3/c1-17-10-4-2-9(3-5-10)7-14-11(8-15)12(16)6-13-14/h2-6,8,16H,7H2,1H3
InChIKeyPPMYWTJZKYESCN-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.46
Rot. Bonds4

About 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde

4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde (PubChem CID 136922670) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
PubChem CID136922670
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
SMILESCOc1ccc(Cn2ncc(O)c2C=O)cc1
InChIInChI=1S/C12H12N2O3/c1-17-10-4-2-9(3-5-10)7-14-11(8-15)12(16)6-13-14/h2-6,8,16H,7H2,1H3
InChIKeyPPMYWTJZKYESCN-UHFFFAOYSA-N
XLogP1.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-but-3-en-2-yl-1-[(4-methoxyphenyl)methyl]pyrazol-4-ol
CID 177454351
2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
CID 10330920
5-(2-methoxyethenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylic acid
CID 67434499
(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 139504834
6-hydroxy-1-[(4-methoxyphenyl)methyl]indazole-7-carbonitrile
CID 168877274
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
4,6-dichloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 90391274
1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[5,4-b]pyridine
CID 71699687
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026
5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
CID 46930441
6-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[4,5-b]pyrazine-5-carboxylic acid
CID 148527421

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
The IUPAC name of 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde (CID 136922670) is 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde is COc1ccc(Cn2ncc(O)c2C=O)cc1.
What is the InChIKey of 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
The InChIKey is PPMYWTJZKYESCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-10-4-2-9(3-5-10)7-14-11(8-15)12(16)6-13-14/h2-6,8,16H,7H2,1H3.
What are the key properties of 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 136922670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).