3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole

C9H13IN2 — CID 139331075

IUPAC3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(C2CC2)cc1I
InChIInChI=1S/C9H13IN2/c1-6(2)12-9(10)5-8(11-12)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyGRAQQTYXOVHUIW-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.95
Rot. Bonds2

About 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole

3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole (PubChem CID 139331075) has the molecular formula C9H13IN2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole
PubChem CID139331075
Molecular FormulaC9H13IN2
Molecular Weight276.12 g/mol
Exact Mass276.01
IUPAC Name3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(C2CC2)cc1I
InChIInChI=1S/C9H13IN2/c1-6(2)12-9(10)5-8(11-12)7-3-4-7/h5-7H,3-4H2,1-2H3
InChIKeyGRAQQTYXOVHUIW-UHFFFAOYSA-N
XLogP2.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.95
H-Bond Donors ≤ 50
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 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole (CID 139331075) is 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole is CC(C)n1nc(C2CC2)cc1I.
What is the InChIKey of 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole?
The InChIKey is GRAQQTYXOVHUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2/c1-6(2)12-9(10)5-8(11-12)7-3-4-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole?
3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole has a molecular weight of 276.12 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 139331075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).