4-(2-methylpyrazol-3-yl)butanal

C8H12N2O — CID 103014880

IUPAC4-(2-methylpyrazol-3-yl)butanal
SMILESCn1nccc1CCCC=O
InChIInChI=1S/C8H12N2O/c1-10-8(5-6-9-10)4-2-3-7-11/h5-7H,2-4H2,1H3
InChIKeyPTOAPCFGERPHCJ-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.94
Rot. Bonds4

About 4-(2-methylpyrazol-3-yl)butanal

4-(2-methylpyrazol-3-yl)butanal (PubChem CID 103014880) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 4-(2-methylpyrazol-3-yl)butanal.

Molecular Properties

Compound Name4-(2-methylpyrazol-3-yl)butanal
PubChem CID103014880
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name4-(2-methylpyrazol-3-yl)butanal
SMILESCn1nccc1CCCC=O
InChIInChI=1S/C8H12N2O/c1-10-8(5-6-9-10)4-2-3-7-11/h5-7H,2-4H2,1H3
InChIKeyPTOAPCFGERPHCJ-UHFFFAOYSA-N
XLogP0.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
5-(2-methylpyrazol-3-yl)pentan-2-amine
CID 103004310
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885
5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole
CID 103016073
2-methyl-6-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103013814
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-propylimidazol-2-one
CID 103015554
N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014276
3-[2-(2-methylpyrazol-3-yl)ethyl]pyrimidin-4-one
CID 103015543
4-[2-(2-methylpyrazol-3-yl)ethoxy]benzaldehyde
CID 103002817
2,2-dimethyl-6-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103013811
4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106844750
4-[2-(2-methylpyrazol-3-yl)ethylamino]butan-1-ol
CID 103005787

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrazol-3-yl)butanal?
The IUPAC name of 4-(2-methylpyrazol-3-yl)butanal (CID 103014880) is 4-(2-methylpyrazol-3-yl)butanal.
What is the SMILES notation for 4-(2-methylpyrazol-3-yl)butanal?
The canonical SMILES for 4-(2-methylpyrazol-3-yl)butanal is Cn1nccc1CCCC=O.
What is the InChIKey of 4-(2-methylpyrazol-3-yl)butanal?
The InChIKey is PTOAPCFGERPHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-10-8(5-6-9-10)4-2-3-7-11/h5-7H,2-4H2,1H3.
What are the key properties of 4-(2-methylpyrazol-3-yl)butanal?
4-(2-methylpyrazol-3-yl)butanal has a molecular weight of 152.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrazol-3-yl)butanal is sourced from PubChem (CID 103014880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).