2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde

C10H16N2O — CID 83828239

IUPAC2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde
SMILESCn1nc(C(C)(C)C)cc1CC=O
InChIInChI=1S/C10H16N2O/c1-10(2,3)9-7-8(5-6-13)12(4)11-9/h6-7H,5H2,1-4H3
InChIKeyDVQHAKLKRSQQGM-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.46
Rot. Bonds2

About 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde

2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde (PubChem CID 83828239) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde
PubChem CID83828239
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde
SMILESCn1nc(C(C)(C)C)cc1CC=O
InChIInChI=1S/C10H16N2O/c1-10(2,3)9-7-8(5-6-13)12(4)11-9/h6-7H,5H2,1-4H3
InChIKeyDVQHAKLKRSQQGM-UHFFFAOYSA-N
XLogP1.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.46
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-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde (CID 83828239) is 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde is Cn1nc(C(C)(C)C)cc1CC=O.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde?
The InChIKey is DVQHAKLKRSQQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-10(2,3)9-7-8(5-6-13)12(4)11-9/h6-7H,5H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde?
2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde has a molecular weight of 180.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-5-yl)acetaldehyde is sourced from PubChem (CID 83828239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).