3-tert-butyl-1-ethylpyrazole-4-carbaldehyde

C10H16N2O — CID 61264723

IUPAC3-tert-butyl-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(C(C)(C)C)n1
InChIInChI=1S/C10H16N2O/c1-5-12-6-8(7-13)9(11-12)10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKJKVVGGENBXUDG-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds2

About 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde

3-tert-butyl-1-ethylpyrazole-4-carbaldehyde (PubChem CID 61264723) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-1-ethylpyrazole-4-carbaldehyde
PubChem CID61264723
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-tert-butyl-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(C(C)(C)C)n1
InChIInChI=1S/C10H16N2O/c1-5-12-6-8(7-13)9(11-12)10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyKJKVVGGENBXUDG-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde (CID 61264723) is 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde is CCn1cc(C=O)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde?
The InChIKey is KJKVVGGENBXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-5-12-6-8(7-13)9(11-12)10(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde?
3-tert-butyl-1-ethylpyrazole-4-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61264723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).