1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole

C10H13IN2 — CID 130478803

IUPAC1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole
SMILESCC(C)(C)C#CCn1cc(I)cn1
InChIInChI=1S/C10H13IN2/c1-10(2,3)5-4-6-13-8-9(11)7-12-13/h7-8H,6H2,1-3H3
InChIKeyCXQAFXCKORKRRN-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.54
Rot. Bonds1

About 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole

1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole (PubChem CID 130478803) has the molecular formula C10H13IN2 and a molecular weight of 288.13 g/mol. Its IUPAC name is 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole.

Molecular Properties

Compound Name1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole
PubChem CID130478803
Molecular FormulaC10H13IN2
Molecular Weight288.13 g/mol
Exact Mass288.01
IUPAC Name1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole
SMILESCC(C)(C)C#CCn1cc(I)cn1
InChIInChI=1S/C10H13IN2/c1-10(2,3)5-4-6-13-8-9(11)7-12-13/h7-8H,6H2,1-3H3
InChIKeyCXQAFXCKORKRRN-UHFFFAOYSA-N
XLogP2.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole?
The IUPAC name of 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole (CID 130478803) is 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole.
What is the SMILES notation for 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole?
The canonical SMILES for 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole is CC(C)(C)C#CCn1cc(I)cn1.
What is the InChIKey of 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole?
The InChIKey is CXQAFXCKORKRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2/c1-10(2,3)5-4-6-13-8-9(11)7-12-13/h7-8H,6H2,1-3H3.
What are the key properties of 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole?
1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole has a molecular weight of 288.13 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpent-2-ynyl)-4-iodopyrazole is sourced from PubChem (CID 130478803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).