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

C13H21BN2O2 — CID 67515216

IUPAC5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C1CC1
InChIInChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(5)11(10)9-6-7-9/h8-9H,6-7H2,1-5H3
InChIKeyUUUZTIOGWKPWPV-UHFFFAOYSA-N
MW248.13 g/mol
LogP1.60
Rot. Bonds2

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

5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 67515216) has the molecular formula C13H21BN2O2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID67515216
Molecular FormulaC13H21BN2O2
Molecular Weight248.13 g/mol
Exact Mass248.17
IUPAC Name5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C1CC1
InChIInChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(5)11(10)9-6-7-9/h8-9H,6-7H2,1-5H3
InChIKeyUUUZTIOGWKPWPV-UHFFFAOYSA-N
XLogP1.60
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 51.60
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 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 67515216) is 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is UUUZTIOGWKPWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-12(2)13(3,4)18-14(17-12)10-8-15-16(5)11(10)9-6-7-9/h8-9H,6-7H2,1-5H3.
What are the key properties of 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 248.13 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 67515216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).