1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C31H50B2N8O6 — CID 161321446

IUPAC1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.COCCn1cc(-c2ccn(C)n2)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H21BN2O3.C10H14N4O.C9H15BN2O2/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-13-4-3-10(12-13)9-7-11-14(8-9)5-6-15-2;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h8-9H,6-7H2,1-5H3;3-4,7-8H,5-6H2,1-2H3;5-6H,1-4H3,(H,11,12)
InChIKeyVKEUHDLYSPQDBI-UHFFFAOYSA-N
MW652.42 g/mol
LogP2.47
Rot. Bonds9

About 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 161321446) has the molecular formula C31H50B2N8O6 and a molecular weight of 652.42 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID161321446
Molecular FormulaC31H50B2N8O6
Molecular Weight652.42 g/mol
Exact Mass652.40
IUPAC Name1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.COCCn1cc(-c2ccn(C)n2)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H21BN2O3.C10H14N4O.C9H15BN2O2/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-13-4-3-10(12-13)9-7-11-14(8-9)5-6-15-2;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h8-9H,6-7H2,1-5H3;3-4,7-8H,5-6H2,1-2H3;5-6H,1-4H3,(H,11,12)
InChIKeyVKEUHDLYSPQDBI-UHFFFAOYSA-N
XLogP2.47
TPSA137.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

tert-butyl-diphenyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]silane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157133258
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166449880
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 123741686
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122241007
1-(2-methoxyethyl)-4-(1-phenylpyrazol-3-yl)pyrazole
CID 150987741
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
1-propyl-4-(1H-pyrazol-4-yl)pyrazole
CID 131201406
7-bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-1,5-naphthyridine;2-imidazol-1-ylethyl 4-methylbenzenesulfonate;1-(2-imidazol-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161059911
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 59320389
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 123557434

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 161321446) is 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.COCCn1cc(-c2ccn(C)n2)cn1.COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is VKEUHDLYSPQDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O3.C10H14N4O.C9H15BN2O2/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5;1-13-4-3-10(12-13)9-7-11-14(8-9)5-6-15-2;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h8-9H,6-7H2,1-5H3;3-4,7-8H,5-6H2,1-2H3;5-6H,1-4H3,(H,11,12).
What are the key properties of 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 652.42 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(1-methylpyrazol-3-yl)pyrazole;1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 161321446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).