4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid

C13H14IN3O2 — CID 67981320

IUPAC4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc3n[nH]c(I)c3c2)CC1
InChIInChI=1S/C13H14IN3O2/c14-12-10-7-9(1-2-11(10)15-16-12)8-3-5-17(6-4-8)13(18)19/h1-2,7-8H,3-6H2,(H,15,16)(H,18,19)
InChIKeyPEHQVOPEJOJXTE-UHFFFAOYSA-N
MW371.18 g/mol
LogP3.02
Rot. Bonds1

About 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid

4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 67981320) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid
PubChem CID67981320
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc3n[nH]c(I)c3c2)CC1
InChIInChI=1S/C13H14IN3O2/c14-12-10-7-9(1-2-11(10)15-16-12)8-3-5-17(6-4-8)13(18)19/h1-2,7-8H,3-6H2,(H,15,16)(H,18,19)
InChIKeyPEHQVOPEJOJXTE-UHFFFAOYSA-N
XLogP3.02
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid (CID 67981320) is 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc3n[nH]c(I)c3c2)CC1.
What is the InChIKey of 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is PEHQVOPEJOJXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c14-12-10-7-9(1-2-11(10)15-16-12)8-3-5-17(6-4-8)13(18)19/h1-2,7-8H,3-6H2,(H,15,16)(H,18,19).
What are the key properties of 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid?
4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 371.18 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-2H-indazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67981320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).