3-methyl-1-propylpyrazole-4-carbaldehyde

C8H12N2O — CID 19620841

IUPAC3-methyl-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(C)n1
InChIInChI=1S/C8H12N2O/c1-3-4-10-5-8(6-11)7(2)9-10/h5-6H,3-4H2,1-2H3
InChIKeyNKYSSXDPPXGAIW-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.41
Rot. Bonds3

About 3-methyl-1-propylpyrazole-4-carbaldehyde

3-methyl-1-propylpyrazole-4-carbaldehyde (PubChem CID 19620841) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-methyl-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-propylpyrazole-4-carbaldehyde
PubChem CID19620841
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-methyl-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(C)n1
InChIInChI=1S/C8H12N2O/c1-3-4-10-5-8(6-11)7(2)9-10/h5-6H,3-4H2,1-2H3
InChIKeyNKYSSXDPPXGAIW-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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-methyl-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-propylpyrazole-4-carbaldehyde (CID 19620841) is 3-methyl-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(C)n1.
What is the InChIKey of 3-methyl-1-propylpyrazole-4-carbaldehyde?
The InChIKey is NKYSSXDPPXGAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-4-10-5-8(6-11)7(2)9-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-propylpyrazole-4-carbaldehyde?
3-methyl-1-propylpyrazole-4-carbaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 19620841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).