1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

C15H16N4O — CID 66414865

IUPAC1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC(C)n1ccc(Cn2cc(C=O)c3cccnc32)n1
InChIInChI=1S/C15H16N4O/c1-11(2)19-7-5-13(17-19)9-18-8-12(10-20)14-4-3-6-16-15(14)18/h3-8,10-11H,9H2,1-2H3
InChIKeyAYAKLCVCVDJSSF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.67
Rot. Bonds4

About 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 66414865) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID66414865
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCC(C)n1ccc(Cn2cc(C=O)c3cccnc32)n1
InChIInChI=1S/C15H16N4O/c1-11(2)19-7-5-13(17-19)9-18-8-12(10-20)14-4-3-6-16-15(14)18/h3-8,10-11H,9H2,1-2H3
InChIKeyAYAKLCVCVDJSSF-UHFFFAOYSA-N
XLogP2.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 66414865) is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is CC(C)n1ccc(Cn2cc(C=O)c3cccnc32)n1.
What is the InChIKey of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is AYAKLCVCVDJSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11(2)19-7-5-13(17-19)9-18-8-12(10-20)14-4-3-6-16-15(14)18/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 268.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 66414865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).