5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole

C11H17IN2O — CID 170161012

IUPAC5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(C2OCCC[C@@H]2I)[nH]n1
InChIInChI=1S/C11H17IN2O/c1-7(2)9-6-10(14-13-9)11-8(12)4-3-5-15-11/h6-8,11H,3-5H2,1-2H3,(H,13,14)/t8-,11?/m0/s1
InChIKeyJGFNGRNTWJYVIH-YMNIQAILSA-N
MW320.17 g/mol
LogP3.19
Rot. Bonds2

About 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole

5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole (PubChem CID 170161012) has the molecular formula C11H17IN2O and a molecular weight of 320.17 g/mol. Its IUPAC name is 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole
PubChem CID170161012
Molecular FormulaC11H17IN2O
Molecular Weight320.17 g/mol
Exact Mass320.04
IUPAC Name5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(C2OCCC[C@@H]2I)[nH]n1
InChIInChI=1S/C11H17IN2O/c1-7(2)9-6-10(14-13-9)11-8(12)4-3-5-15-11/h6-8,11H,3-5H2,1-2H3,(H,13,14)/t8-,11?/m0/s1
InChIKeyJGFNGRNTWJYVIH-YMNIQAILSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole?
The IUPAC name of 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole (CID 170161012) is 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole?
The canonical SMILES for 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole is CC(C)c1cc(C2OCCC[C@@H]2I)[nH]n1.
What is the InChIKey of 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole?
The InChIKey is JGFNGRNTWJYVIH-YMNIQAILSA-N. The full InChI is InChI=1S/C11H17IN2O/c1-7(2)9-6-10(14-13-9)11-8(12)4-3-5-15-11/h6-8,11H,3-5H2,1-2H3,(H,13,14)/t8-,11?/m0/s1.
What are the key properties of 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole?
5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole has a molecular weight of 320.17 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-iodooxan-2-yl]-3-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 170161012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).