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

C12H21BIN2O2P — CID 163375303

IUPACiodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
SMILESCC(C)c1nn(PI)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BIN2O2P/c1-8(2)10-9(7-16(15-10)19-14)13-17-11(3,4)12(5,6)18-13/h7-8,19H,1-6H3
InChIKeyPPTYONDULUENBK-UHFFFAOYSA-N
MW394.00 g/mol
LogP3.10
Rot. Bonds3

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

iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane (PubChem CID 163375303) has the molecular formula C12H21BIN2O2P and a molecular weight of 394.00 g/mol. Its IUPAC name is iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane.

Molecular Properties

Compound Nameiodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
PubChem CID163375303
Molecular FormulaC12H21BIN2O2P
Molecular Weight394.00 g/mol
Exact Mass394.05
IUPAC Nameiodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
SMILESCC(C)c1nn(PI)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H21BIN2O2P/c1-8(2)10-9(7-16(15-10)19-14)13-17-11(3,4)12(5,6)18-13/h7-8,19H,1-6H3
InChIKeyPPTYONDULUENBK-UHFFFAOYSA-N
XLogP3.10
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 53.10
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'}

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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-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 142618673
1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91001245
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
2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 175058454
1-(2-methylpropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 59325399
1-ethyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 171526962
5-propan-2-yl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 172645210
[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
CID 68670616
(2R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-ol
CID 66995079
1-[(4-propan-2-ylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 137333341

Frequently Asked Questions

What is the IUPAC name of iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
The IUPAC name of iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane (CID 163375303) is iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane.
What is the SMILES notation for iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
The canonical SMILES for iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane is CC(C)c1nn(PI)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
The InChIKey is PPTYONDULUENBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BIN2O2P/c1-8(2)10-9(7-16(15-10)19-14)13-17-11(3,4)12(5,6)18-13/h7-8,19H,1-6H3.
What are the key properties of iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane?
iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane has a molecular weight of 394.00 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-[3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane is sourced from PubChem (CID 163375303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).