iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane

C14H25BIN2O2P — CID 142618673

IUPACiodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
SMILESCCC(CC)c1cc(B2OC(C)(C)C(C)(C)O2)n(PI)n1
InChIInChI=1S/C14H25BIN2O2P/c1-7-10(8-2)11-9-12(18(17-11)21-16)15-19-13(3,4)14(5,6)20-15/h9-10,21H,7-8H2,1-6H3
InChIKeyHJBJDRHRDKZRFP-UHFFFAOYSA-N
MW422.06 g/mol
LogP3.88
Rot. Bonds5

About iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane

iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane (PubChem CID 142618673) has the molecular formula C14H25BIN2O2P and a molecular weight of 422.06 g/mol. Its IUPAC name is iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane.

Molecular Properties

Compound Nameiodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
PubChem CID142618673
Molecular FormulaC14H25BIN2O2P
Molecular Weight422.06 g/mol
Exact Mass422.08
IUPAC Nameiodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
SMILESCCC(CC)c1cc(B2OC(C)(C)C(C)(C)O2)n(PI)n1
InChIInChI=1S/C14H25BIN2O2P/c1-7-10(8-2)11-9-12(18(17-11)21-16)15-19-13(3,4)14(5,6)20-15/h9-10,21H,7-8H2,1-6H3
InChIKeyHJBJDRHRDKZRFP-UHFFFAOYSA-N
XLogP3.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.06
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iodo-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 166156309
iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane
CID 145234379
iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 163375303
[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane
CID 177342081
2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 172644498
1,2-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172645067
2-butan-2-yl-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172645071
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane
CID 170726626
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911
2-(2-butan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662122
1-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 59325399

Frequently Asked Questions

What is the IUPAC name of iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
The IUPAC name of iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane (CID 142618673) is iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane.
What is the SMILES notation for iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
The canonical SMILES for iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane is CCC(CC)c1cc(B2OC(C)(C)C(C)(C)O2)n(PI)n1.
What is the InChIKey of iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
The InChIKey is HJBJDRHRDKZRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BIN2O2P/c1-7-10(8-2)11-9-12(18(17-11)21-16)15-19-13(3,4)14(5,6)20-15/h9-10,21H,7-8H2,1-6H3.
What are the key properties of iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane has a molecular weight of 422.06 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane is sourced from PubChem (CID 142618673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).