1-(2-methylpropyl)pyrazole-4-carbaldehyde

C8H12N2O — CID 19576747

IUPAC1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)cn1
InChIInChI=1S/C8H12N2O/c1-7(2)4-10-5-8(6-11)3-9-10/h3,5-7H,4H2,1-2H3
InChIKeyHOPKSBAEUKMTHH-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.35
Rot. Bonds3

About 1-(2-methylpropyl)pyrazole-4-carbaldehyde

1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 19576747) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID19576747
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCC(C)Cn1cc(C=O)cn1
InChIInChI=1S/C8H12N2O/c1-7(2)4-10-5-8(6-11)3-9-10/h3,5-7H,4H2,1-2H3
InChIKeyHOPKSBAEUKMTHH-UHFFFAOYSA-N
XLogP1.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.35
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 1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 19576747) is 1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methylpropyl)pyrazole-4-carbaldehyde is CC(C)Cn1cc(C=O)cn1.
What is the InChIKey of 1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is HOPKSBAEUKMTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(2)4-10-5-8(6-11)3-9-10/h3,5-7H,4H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)pyrazole-4-carbaldehyde?
1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 19576747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).