5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C33H44BIN4O8 — CID 159803881

IUPAC5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESC.COC(=O)c1ccc(C)c(-c2[nH]ncc2OC)c1.COC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.COc1cn[nH]c1I
InChIInChI=1S/C15H21BO4.C13H14N2O3.C4H5IN2O.CH4/c1-10-7-8-11(13(17)18-6)9-12(10)16-19-14(2,3)15(4,5)20-16;1-8-4-5-9(13(16)18-3)6-10(8)12-11(17-2)7-14-15-12;1-8-3-2-6-7-4(3)5;/h7-9H,1-6H3;4-7H,1-3H3,(H,14,15);2H,1H3,(H,6,7);1H4
InChIKeyNKDHVBIQPNXHMQ-UHFFFAOYSA-N
MW762.45 g/mol
LogP5.92
Rot. Bonds6

About 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 159803881) has the molecular formula C33H44BIN4O8 and a molecular weight of 762.45 g/mol. Its IUPAC name is 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID159803881
Molecular FormulaC33H44BIN4O8
Molecular Weight762.45 g/mol
Exact Mass762.23
IUPAC Name5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESC.COC(=O)c1ccc(C)c(-c2[nH]ncc2OC)c1.COC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.COc1cn[nH]c1I
InChIInChI=1S/C15H21BO4.C13H14N2O3.C4H5IN2O.CH4/c1-10-7-8-11(13(17)18-6)9-12(10)16-19-14(2,3)15(4,5)20-16;1-8-4-5-9(13(16)18-3)6-10(8)12-11(17-2)7-14-15-12;1-8-3-2-6-7-4(3)5;/h7-9H,1-6H3;4-7H,1-3H3,(H,14,15);2H,1H3,(H,6,7);1H4
InChIKeyNKDHVBIQPNXHMQ-UHFFFAOYSA-N
XLogP5.92
TPSA146.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.45
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645036
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid
CID 123282208
methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate
CID 159739301
4-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 155978029
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 159803881) is 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is C.COC(=O)c1ccc(C)c(-c2[nH]ncc2OC)c1.COC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.COc1cn[nH]c1I.
What is the InChIKey of 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is NKDHVBIQPNXHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4.C13H14N2O3.C4H5IN2O.CH4/c1-10-7-8-11(13(17)18-6)9-12(10)16-19-14(2,3)15(4,5)20-16;1-8-4-5-9(13(16)18-3)6-10(8)12-11(17-2)7-14-15-12;1-8-3-2-6-7-4(3)5;/h7-9H,1-6H3;4-7H,1-3H3,(H,14,15);2H,1H3,(H,6,7);1H4.
What are the key properties of 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 762.45 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methoxy-1H-pyrazole;methane;methyl 3-(4-methoxy-1H-pyrazol-5-yl)-4-methylbenzoate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 159803881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).