(3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid

C6H9BN2O5 — CID 155759498

IUPAC(3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid
SMILESCOC(=O)c1nn(C)cc1OB(O)O
InChIInChI=1S/C6H9BN2O5/c1-9-3-4(14-7(11)12)5(8-9)6(10)13-2/h3,11-12H,1-2H3
InChIKeyIHIOYHVTVQGNPZ-UHFFFAOYSA-N
MW199.96 g/mol
LogP-1.45
Rot. Bonds3

About (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid

(3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid (PubChem CID 155759498) has the molecular formula C6H9BN2O5 and a molecular weight of 199.96 g/mol. Its IUPAC name is (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid.

Molecular Properties

Compound Name(3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid
PubChem CID155759498
Molecular FormulaC6H9BN2O5
Molecular Weight199.96 g/mol
Exact Mass200.06
IUPAC Name(3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid
SMILESCOC(=O)c1nn(C)cc1OB(O)O
InChIInChI=1S/C6H9BN2O5/c1-9-3-4(14-7(11)12)5(8-9)6(10)13-2/h3,11-12H,1-2H3
InChIKeyIHIOYHVTVQGNPZ-UHFFFAOYSA-N
XLogP-1.45
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.96
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
CID 154672739
methyl 4-[(2,6-dimethoxybenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341646
methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457610
methyl 1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457620
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
methyl 4-(3-hydroxy-3-methoxypropyl)-1-methylpyrazole-3-carboxylate
CID 178053376
dimethyl 1-methylimidazole-4,5-dicarboxylate;ethane
CID 143864925
methyl 4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341532
methylazanium;methyl 5-hydroxy-1-methylimidazole-4-carboxylate
CID 160833833
methyl 4-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19263773
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
(2-amino-5-methoxycarbonyl-3-pyridinyl)oxyboronic acid
CID 169224427

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid?
The IUPAC name of (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid (CID 155759498) is (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid.
What is the SMILES notation for (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid?
The canonical SMILES for (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid is COC(=O)c1nn(C)cc1OB(O)O.
What is the InChIKey of (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid?
The InChIKey is IHIOYHVTVQGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O5/c1-9-3-4(14-7(11)12)5(8-9)6(10)13-2/h3,11-12H,1-2H3.
What are the key properties of (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid?
(3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid has a molecular weight of 199.96 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonyl-1-methylpyrazol-4-yl)oxyboronic acid is sourced from PubChem (CID 155759498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).