2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal

C11H18N2O — CID 83830794

IUPAC2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal
SMILESCCC(C=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C11H18N2O/c1-5-9(7-14)11-6-10(8(2)3)12-13(11)4/h6-9H,5H2,1-4H3
InChIKeyGUTJNUMOHYSZLZ-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.24
Rot. Bonds4

About 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal

2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal (PubChem CID 83830794) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal.

Molecular Properties

Compound Name2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal
PubChem CID83830794
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal
SMILESCCC(C=O)c1cc(C(C)C)nn1C
InChIInChI=1S/C11H18N2O/c1-5-9(7-14)11-6-10(8(2)3)12-13(11)4/h6-9H,5H2,1-4H3
InChIKeyGUTJNUMOHYSZLZ-UHFFFAOYSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?
The IUPAC name of 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal (CID 83830794) is 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal.
What is the SMILES notation for 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?
The canonical SMILES for 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal is CCC(C=O)c1cc(C(C)C)nn1C.
What is the InChIKey of 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?
The InChIKey is GUTJNUMOHYSZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-5-9(7-14)11-6-10(8(2)3)12-13(11)4/h6-9H,5H2,1-4H3.
What are the key properties of 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal?
2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal has a molecular weight of 194.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-propan-2-ylpyrazol-5-yl)butanal is sourced from PubChem (CID 83830794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).