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

C8H11IN2O — CID 135349071

IUPAC5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole
SMILESI[C@H]1CCCOC1c1ccn[nH]1
InChIInChI=1S/C8H11IN2O/c9-6-2-1-5-12-8(6)7-3-4-10-11-7/h3-4,6,8H,1-2,5H2,(H,10,11)/t6-,8?/m0/s1
InChIKeySDVLCDNPEHZCQQ-UUEFVBAFSA-N
MW278.09 g/mol
LogP2.06
Rot. Bonds1

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

5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole (PubChem CID 135349071) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole
PubChem CID135349071
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole
SMILESI[C@H]1CCCOC1c1ccn[nH]1
InChIInChI=1S/C8H11IN2O/c9-6-2-1-5-12-8(6)7-3-4-10-11-7/h3-4,6,8H,1-2,5H2,(H,10,11)/t6-,8?/m0/s1
InChIKeySDVLCDNPEHZCQQ-UUEFVBAFSA-N
XLogP2.06
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.06
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]-1H-pyrazole?
The IUPAC name of 5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole (CID 135349071) is 5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole?
The canonical SMILES for 5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole is I[C@H]1CCCOC1c1ccn[nH]1.
What is the InChIKey of 5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole?
The InChIKey is SDVLCDNPEHZCQQ-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H11IN2O/c9-6-2-1-5-12-8(6)7-3-4-10-11-7/h3-4,6,8H,1-2,5H2,(H,10,11)/t6-,8?/m0/s1.
What are the key properties of 5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole?
5-[(3S)-3-iodooxan-2-yl]-1H-pyrazole has a molecular weight of 278.09 g/mol, XLogP of 2.06, 1 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]-1H-pyrazole is sourced from PubChem (CID 135349071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).