5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C10H12IN3O2 — CID 175779529

IUPAC5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)N1CCC2(Cn3cc(I)cn3)CC12
InChIInChI=1S/C10H12IN3O2/c11-7-4-12-13(5-7)6-10-1-2-14(9(15)16)8(10)3-10/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyUOQFWRUOROBDAW-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.63
Rot. Bonds2

About 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 175779529) has the molecular formula C10H12IN3O2 and a molecular weight of 333.13 g/mol. Its IUPAC name is 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID175779529
Molecular FormulaC10H12IN3O2
Molecular Weight333.13 g/mol
Exact Mass333.00
IUPAC Name5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)N1CCC2(Cn3cc(I)cn3)CC12
InChIInChI=1S/C10H12IN3O2/c11-7-4-12-13(5-7)6-10-1-2-14(9(15)16)8(10)3-10/h4-5,8H,1-3,6H2,(H,15,16)
InChIKeyUOQFWRUOROBDAW-UHFFFAOYSA-N
XLogP1.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 175779529) is 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)N1CCC2(Cn3cc(I)cn3)CC12.
What is the InChIKey of 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is UOQFWRUOROBDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O2/c11-7-4-12-13(5-7)6-10-1-2-14(9(15)16)8(10)3-10/h4-5,8H,1-3,6H2,(H,15,16).
What are the key properties of 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 333.13 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodopyrazol-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 175779529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).