2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal

C8H12N2O3 — CID 114636624

IUPAC2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal
SMILESCOc1cnn(C)c1C(C)(O)C=O
InChIInChI=1S/C8H12N2O3/c1-8(12,5-11)7-6(13-3)4-9-10(7)2/h4-5,12H,1-3H3
InChIKeyJFETWSAIYLIDND-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.16
Rot. Bonds3

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

2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal (PubChem CID 114636624) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal.

Molecular Properties

Compound Name2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal
PubChem CID114636624
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal
SMILESCOc1cnn(C)c1C(C)(O)C=O
InChIInChI=1S/C8H12N2O3/c1-8(12,5-11)7-6(13-3)4-9-10(7)2/h4-5,12H,1-3H3
InChIKeyJFETWSAIYLIDND-UHFFFAOYSA-N
XLogP-0.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.16
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-2-(4-methoxy-1-methylpyrazol-5-yl)propanal?
The IUPAC name of 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal (CID 114636624) is 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal.
What is the SMILES notation for 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal?
The canonical SMILES for 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal is COc1cnn(C)c1C(C)(O)C=O.
What is the InChIKey of 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal?
The InChIKey is JFETWSAIYLIDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-8(12,5-11)7-6(13-3)4-9-10(7)2/h4-5,12H,1-3H3.
What are the key properties of 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal?
2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal has a molecular weight of 184.19 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methoxy-1-methylpyrazol-5-yl)propanal is sourced from PubChem (CID 114636624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).