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

C15H25BN2O2 — CID 66509566

IUPAC3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1
InChIInChI=1S/C15H25BN2O2/c1-6-9-18-10-12(13(17-18)11-7-8-11)16-19-14(2,3)15(4,5)20-16/h10-11H,6-9H2,1-5H3
InChIKeyCGZQSJKXOMSDCS-UHFFFAOYSA-N
MW276.19 g/mol
LogP2.47
Rot. Bonds4

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

3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 66509566) has the molecular formula C15H25BN2O2 and a molecular weight of 276.19 g/mol. Its IUPAC name is 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID66509566
Molecular FormulaC15H25BN2O2
Molecular Weight276.19 g/mol
Exact Mass276.20
IUPAC Name3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1
InChIInChI=1S/C15H25BN2O2/c1-6-9-18-10-12(13(17-18)11-7-8-11)16-19-14(2,3)15(4,5)20-16/h10-11H,6-9H2,1-5H3
InChIKeyCGZQSJKXOMSDCS-UHFFFAOYSA-N
XLogP2.47
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.47
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 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 66509566) is 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCCn1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1.
What is the InChIKey of 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is CGZQSJKXOMSDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O2/c1-6-9-18-10-12(13(17-18)11-7-8-11)16-19-14(2,3)15(4,5)20-16/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 276.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 66509566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).