3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole

C9H15IN2 — CID 153224341

IUPAC3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(C(C)(C)I)n[nH]1
InChIInChI=1S/C9H15IN2/c1-6(2)7-5-8(12-11-7)9(3,4)10/h5-6H,1-4H3,(H,11,12)
InChIKeyWOHCFDXIXHPTPX-UHFFFAOYSA-N
MW278.14 g/mol
LogP3.20
Rot. Bonds2

About 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole

3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole (PubChem CID 153224341) has the molecular formula C9H15IN2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole
PubChem CID153224341
Molecular FormulaC9H15IN2
Molecular Weight278.14 g/mol
Exact Mass278.03
IUPAC Name3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(C(C)(C)I)n[nH]1
InChIInChI=1S/C9H15IN2/c1-6(2)7-5-8(12-11-7)9(3,4)10/h5-6H,1-4H3,(H,11,12)
InChIKeyWOHCFDXIXHPTPX-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole (CID 153224341) is 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole is CC(C)c1cc(C(C)(C)I)n[nH]1.
What is the InChIKey of 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole?
The InChIKey is WOHCFDXIXHPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2/c1-6(2)7-5-8(12-11-7)9(3,4)10/h5-6H,1-4H3,(H,11,12).
What are the key properties of 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole?
3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole has a molecular weight of 278.14 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodopropan-2-yl)-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 153224341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).