3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid

C10H14IN3O2 — CID 90286648

IUPAC3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid
SMILESCC(C)n1nc(I)cc1C1CN(C(=O)O)C1
InChIInChI=1S/C10H14IN3O2/c1-6(2)14-8(3-9(11)12-14)7-4-13(5-7)10(15)16/h3,6-7H,4-5H2,1-2H3,(H,15,16)
InChIKeyUCKKQDXWFRKPCE-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.15
Rot. Bonds2

About 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid

3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid (PubChem CID 90286648) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid
PubChem CID90286648
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid
SMILESCC(C)n1nc(I)cc1C1CN(C(=O)O)C1
InChIInChI=1S/C10H14IN3O2/c1-6(2)14-8(3-9(11)12-14)7-4-13(5-7)10(15)16/h3,6-7H,4-5H2,1-2H3,(H,15,16)
InChIKeyUCKKQDXWFRKPCE-UHFFFAOYSA-N
XLogP2.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.15
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 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid (CID 90286648) is 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid is CC(C)n1nc(I)cc1C1CN(C(=O)O)C1.
What is the InChIKey of 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid?
The InChIKey is UCKKQDXWFRKPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c1-6(2)14-8(3-9(11)12-14)7-4-13(5-7)10(15)16/h3,6-7H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid?
3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid has a molecular weight of 335.15 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 90286648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).