3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole

C15H22BFN2O2 — CID 171111613

IUPAC3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C2CC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BFN2O2/c1-9-11(13(19-18-9)10-6-7-10)8-12(17)16-20-14(2,3)15(4,5)21-16/h8,10H,6-7H2,1-5H3,(H,18,19)
InChIKeyCCYDXCVRYKAWKP-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.54
Rot. Bonds3

About 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole

3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole (PubChem CID 171111613) has the molecular formula C15H22BFN2O2 and a molecular weight of 292.16 g/mol. Its IUPAC name is 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole
PubChem CID171111613
Molecular FormulaC15H22BFN2O2
Molecular Weight292.16 g/mol
Exact Mass292.18
IUPAC Name3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(C2CC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H22BFN2O2/c1-9-11(13(19-18-9)10-6-7-10)8-12(17)16-20-14(2,3)15(4,5)21-16/h8,10H,6-7H2,1-5H3,(H,18,19)
InChIKeyCCYDXCVRYKAWKP-UHFFFAOYSA-N
XLogP3.54
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole?
The IUPAC name of 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole (CID 171111613) is 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole?
The canonical SMILES for 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole is Cc1[nH]nc(C2CC2)c1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole?
The InChIKey is CCYDXCVRYKAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFN2O2/c1-9-11(13(19-18-9)10-6-7-10)8-12(17)16-20-14(2,3)15(4,5)21-16/h8,10H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole?
3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole has a molecular weight of 292.16 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-methyl-1H-pyrazole is sourced from PubChem (CID 171111613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).