2-methyl-3-(1-methylpyrazol-4-yl)propanal

C8H12N2O — CID 64666214

IUPAC2-methyl-3-(1-methylpyrazol-4-yl)propanal
SMILESCC(C=O)Cc1cnn(C)c1
InChIInChI=1S/C8H12N2O/c1-7(6-11)3-8-4-9-10(2)5-8/h4-7H,3H2,1-2H3
InChIKeyTZBNESVLOZRHLL-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.80
Rot. Bonds3

About 2-methyl-3-(1-methylpyrazol-4-yl)propanal

2-methyl-3-(1-methylpyrazol-4-yl)propanal (PubChem CID 64666214) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-methyl-3-(1-methylpyrazol-4-yl)propanal.

Molecular Properties

Compound Name2-methyl-3-(1-methylpyrazol-4-yl)propanal
PubChem CID64666214
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-methyl-3-(1-methylpyrazol-4-yl)propanal
SMILESCC(C=O)Cc1cnn(C)c1
InChIInChI=1S/C8H12N2O/c1-7(6-11)3-8-4-9-10(2)5-8/h4-7H,3H2,1-2H3
InChIKeyTZBNESVLOZRHLL-UHFFFAOYSA-N
XLogP0.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62505178
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
2-hydroxy-4-(1-methylpyrazol-4-yl)butanal
CID 103006402
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
N,2-dimethyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62530457
N-(2-methylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 62516241
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
N-[(1-methylpyrazol-4-yl)methyl]propane-2-sulfonamide
CID 47373259
1,1-difluoro-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 103516463
(2R)-2-(aminomethyl)-3-(1-methylpyrazol-4-yl)propanoic acid
CID 29061487
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 62530134
3-ethoxy-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 64541540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylpyrazol-4-yl)propanal?
The IUPAC name of 2-methyl-3-(1-methylpyrazol-4-yl)propanal (CID 64666214) is 2-methyl-3-(1-methylpyrazol-4-yl)propanal.
What is the SMILES notation for 2-methyl-3-(1-methylpyrazol-4-yl)propanal?
The canonical SMILES for 2-methyl-3-(1-methylpyrazol-4-yl)propanal is CC(C=O)Cc1cnn(C)c1.
What is the InChIKey of 2-methyl-3-(1-methylpyrazol-4-yl)propanal?
The InChIKey is TZBNESVLOZRHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(6-11)3-8-4-9-10(2)5-8/h4-7H,3H2,1-2H3.
What are the key properties of 2-methyl-3-(1-methylpyrazol-4-yl)propanal?
2-methyl-3-(1-methylpyrazol-4-yl)propanal has a molecular weight of 152.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylpyrazol-4-yl)propanal is sourced from PubChem (CID 64666214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).