5-tert-butyl-1H-pyrazole-4-carbaldehyde

C8H12N2O — CID 3159701

IUPAC5-tert-butyl-1H-pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1[nH]ncc1C=O
InChIInChI=1S/C8H12N2O/c1-8(2,3)7-6(5-11)4-9-10-7/h4-5H,1-3H3,(H,9,10)
InChIKeyJQCJTNPAWAQSFC-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.52
Rot. Bonds1

About 5-tert-butyl-1H-pyrazole-4-carbaldehyde

5-tert-butyl-1H-pyrazole-4-carbaldehyde (PubChem CID 3159701) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 5-tert-butyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-tert-butyl-1H-pyrazole-4-carbaldehyde
PubChem CID3159701
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name5-tert-butyl-1H-pyrazole-4-carbaldehyde
SMILESCC(C)(C)c1[nH]ncc1C=O
InChIInChI=1S/C8H12N2O/c1-8(2,3)7-6(5-11)4-9-10-7/h4-5H,1-3H3,(H,9,10)
InChIKeyJQCJTNPAWAQSFC-UHFFFAOYSA-N
XLogP1.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-tert-butyl-1H-pyrazole-4-carbaldehyde (CID 3159701) is 5-tert-butyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-tert-butyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-tert-butyl-1H-pyrazole-4-carbaldehyde is CC(C)(C)c1[nH]ncc1C=O.
What is the InChIKey of 5-tert-butyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is JQCJTNPAWAQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-8(2,3)7-6(5-11)4-9-10-7/h4-5H,1-3H3,(H,9,10).
What are the key properties of 5-tert-butyl-1H-pyrazole-4-carbaldehyde?
5-tert-butyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 3159701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).