[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid

C11H18BN3O4 — CID 68670616

IUPAC[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)O)n1
InChIInChI=1S/C11H18BN3O4/c1-10(2)11(3,4)19-12(18-10)7-6-15(5)14-8(7)13-9(16)17/h6H,1-5H3,(H,13,14)(H,16,17)
InChIKeyRSVAUDJLOFHOKP-UHFFFAOYSA-N
MW267.09 g/mol
LogP0.81
Rot. Bonds2

About [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid

[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid (PubChem CID 68670616) has the molecular formula C11H18BN3O4 and a molecular weight of 267.09 g/mol. Its IUPAC name is [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
PubChem CID68670616
Molecular FormulaC11H18BN3O4
Molecular Weight267.09 g/mol
Exact Mass267.14
IUPAC Name[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)O)n1
InChIInChI=1S/C11H18BN3O4/c1-10(2)11(3,4)19-12(18-10)7-6-15(5)14-8(7)13-9(16)17/h6H,1-5H3,(H,13,14)(H,16,17)
InChIKeyRSVAUDJLOFHOKP-UHFFFAOYSA-N
XLogP0.81
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
The IUPAC name of [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid (CID 68670616) is [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid.
What is the SMILES notation for [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
The canonical SMILES for [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)O)n1.
What is the InChIKey of [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
The InChIKey is RSVAUDJLOFHOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BN3O4/c1-10(2)11(3,4)19-12(18-10)7-6-15(5)14-8(7)13-9(16)17/h6H,1-5H3,(H,13,14)(H,16,17).
What are the key properties of [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid?
[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid has a molecular weight of 267.09 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 68670616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).