1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C13H23BN2O2 — CID 75356280

IUPAC1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BN2O2/c1-9(2)11-10(8-16(7)15-11)14-17-12(3,4)13(5,6)18-14/h8-9H,1-7H3
InChIKeyYQOIFKYHCBOVHU-UHFFFAOYSA-N
MW250.15 g/mol
LogP1.84
Rot. Bonds2

About 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 75356280) has the molecular formula C13H23BN2O2 and a molecular weight of 250.15 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID75356280
Molecular FormulaC13H23BN2O2
Molecular Weight250.15 g/mol
Exact Mass250.19
IUPAC Name1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H23BN2O2/c1-9(2)11-10(8-16(7)15-11)14-17-12(3,4)13(5,6)18-14/h8-9H,1-7H3
InChIKeyYQOIFKYHCBOVHU-UHFFFAOYSA-N
XLogP1.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 75356280) is 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is YQOIFKYHCBOVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN2O2/c1-9(2)11-10(8-16(7)15-11)14-17-12(3,4)13(5,6)18-14/h8-9H,1-7H3.
What are the key properties of 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 250.15 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 75356280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).