1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde

C12H13N3O — CID 61266268

IUPAC1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccncc2)n1
InChIInChI=1S/C12H13N3O/c1-9(2)15-7-11(8-16)12(14-15)10-3-5-13-6-4-10/h3-9H,1-2H3
InChIKeyHXECECMLWDMINX-UHFFFAOYSA-N
MW215.26 g/mol
LogP2.34
Rot. Bonds3

About 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde

1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde (PubChem CID 61266268) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde
PubChem CID61266268
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccncc2)n1
InChIInChI=1S/C12H13N3O/c1-9(2)15-7-11(8-16)12(14-15)10-3-5-13-6-4-10/h3-9H,1-2H3
InChIKeyHXECECMLWDMINX-UHFFFAOYSA-N
XLogP2.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde (CID 61266268) is 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde is CC(C)n1cc(C=O)c(-c2ccncc2)n1.
What is the InChIKey of 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde?
The InChIKey is HXECECMLWDMINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9(2)15-7-11(8-16)12(14-15)10-3-5-13-6-4-10/h3-9H,1-2H3.
What are the key properties of 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde?
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde has a molecular weight of 215.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61266268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).