2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide

C10H15I4N3 — CID 176683231

IUPAC2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide
SMILESCCC(C)c1cc2nc(I)ccn2n1.I.I.I
InChIInChI=1S/C10H12IN3.3HI/c1-3-7(2)8-6-10-12-9(11)4-5-14(10)13-8;;;/h4-7H,3H2,1-2H3;3*1H
InChIKeyKXILBMDEDYNSLJ-UHFFFAOYSA-N
MW684.87 g/mol
LogP4.70
Rot. Bonds2

About 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide

2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide (PubChem CID 176683231) has the molecular formula C10H15I4N3 and a molecular weight of 684.87 g/mol. Its IUPAC name is 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide.

Molecular Properties

Compound Name2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide
PubChem CID176683231
Molecular FormulaC10H15I4N3
Molecular Weight684.87 g/mol
Exact Mass684.74
IUPAC Name2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide
SMILESCCC(C)c1cc2nc(I)ccn2n1.I.I.I
InChIInChI=1S/C10H12IN3.3HI/c1-3-7(2)8-6-10-12-9(11)4-5-14(10)13-8;;;/h4-7H,3H2,1-2H3;3*1H
InChIKeyKXILBMDEDYNSLJ-UHFFFAOYSA-N
XLogP4.70
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.87
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 105457173
2-butan-2-ylimidazo[1,2-b]pyridazine
CID 138650085
2-ethylpyrazolo[1,5-a]pyrimidin-5-amine
CID 91357046
2-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 59747998
7-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 176683337
4-butan-2-yl-1-iodotriazole
CID 135182329
2-([1,2,4]triazolo[1,5-a]pyridin-2-yl)propan-1-amine
CID 116989368
1-(2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanamine
CID 83832634
2-methoxy-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 172614759
2-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)propanoic acid
CID 116990013
7-methyl-N-pent-1-yn-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 106231156
7-N-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine-2,7-diamine
CID 82555737

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide?
The IUPAC name of 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide (CID 176683231) is 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide.
What is the SMILES notation for 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide?
The canonical SMILES for 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide is CCC(C)c1cc2nc(I)ccn2n1.I.I.I.
What is the InChIKey of 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide?
The InChIKey is KXILBMDEDYNSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3.3HI/c1-3-7(2)8-6-10-12-9(11)4-5-14(10)13-8;;;/h4-7H,3H2,1-2H3;3*1H.
What are the key properties of 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide?
2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide has a molecular weight of 684.87 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-iodopyrazolo[1,5-a]pyrimidine;trihydroiodide is sourced from PubChem (CID 176683231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).