4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile

C9H12BN3O2 — CID 171424752

IUPAC4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(B2OCC(C)(C)O2)c(C#N)n1
InChIInChI=1S/C9H12BN3O2/c1-9(2)6-14-10(15-9)7-5-13(3)12-8(7)4-11/h5H,6H2,1-3H3
InChIKeyLOHVXKSSEDPSHY-UHFFFAOYSA-N
MW205.03 g/mol
LogP-0.19
Rot. Bonds1

About 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile

4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile (PubChem CID 171424752) has the molecular formula C9H12BN3O2 and a molecular weight of 205.03 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile
PubChem CID171424752
Molecular FormulaC9H12BN3O2
Molecular Weight205.03 g/mol
Exact Mass205.10
IUPAC Name4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(B2OCC(C)(C)O2)c(C#N)n1
InChIInChI=1S/C9H12BN3O2/c1-9(2)6-14-10(15-9)7-5-13(3)12-8(7)4-11/h5H,6H2,1-3H3
InChIKeyLOHVXKSSEDPSHY-UHFFFAOYSA-N
XLogP-0.19
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.03
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
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 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile (CID 171424752) is 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile is Cn1cc(B2OCC(C)(C)O2)c(C#N)n1.
What is the InChIKey of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile?
The InChIKey is LOHVXKSSEDPSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN3O2/c1-9(2)6-14-10(15-9)7-5-13(3)12-8(7)4-11/h5H,6H2,1-3H3.
What are the key properties of 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile?
4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile has a molecular weight of 205.03 g/mol, XLogP of -0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 171424752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).