4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde

C13H14IN3O — CID 175043751

IUPAC4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2ncc3cc(I)ccc32)CC1
InChIInChI=1S/C13H14IN3O/c14-11-1-2-13-10(7-11)8-15-17(13)12-3-5-16(9-18)6-4-12/h1-2,7-9,12H,3-6H2
InChIKeyNRDYTBMAFJQVNR-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.43
Rot. Bonds2

About 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde

4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde (PubChem CID 175043751) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde
PubChem CID175043751
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2ncc3cc(I)ccc32)CC1
InChIInChI=1S/C13H14IN3O/c14-11-1-2-13-10(7-11)8-15-17(13)12-3-5-16(9-18)6-4-12/h1-2,7-9,12H,3-6H2
InChIKeyNRDYTBMAFJQVNR-UHFFFAOYSA-N
XLogP2.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde (CID 175043751) is 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde is O=CN1CCC(n2ncc3cc(I)ccc32)CC1.
What is the InChIKey of 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde?
The InChIKey is NRDYTBMAFJQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c14-11-1-2-13-10(7-11)8-15-17(13)12-3-5-16(9-18)6-4-12/h1-2,7-9,12H,3-6H2.
What are the key properties of 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde?
4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde has a molecular weight of 355.18 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodoindazol-1-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 175043751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).