5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

C14H15N3O2 — CID 86622420

IUPAC5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCc3ccc(O)cc32)c1C=O
InChIInChI=1S/C14H15N3O2/c1-9-12(8-18)14(16(2)15-9)17-6-5-10-3-4-11(19)7-13(10)17/h3-4,7-8,19H,5-6H2,1-2H3
InChIKeyIYBCCAWHLYEHIU-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.94
Rot. Bonds2

About 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde

5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 86622420) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID86622420
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCc3ccc(O)cc32)c1C=O
InChIInChI=1S/C14H15N3O2/c1-9-12(8-18)14(16(2)15-9)17-6-5-10-3-4-11(19)7-13(10)17/h3-4,7-8,19H,5-6H2,1-2H3
InChIKeyIYBCCAWHLYEHIU-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde (CID 86622420) is 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(N2CCc3ccc(O)cc32)c1C=O.
What is the InChIKey of 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is IYBCCAWHLYEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-12(8-18)14(16(2)15-9)17-6-5-10-3-4-11(19)7-13(10)17/h3-4,7-8,19H,5-6H2,1-2H3.
What are the key properties of 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 257.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hydroxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 86622420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).