2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile

C14H19BFN3O2 — CID 171113739

IUPAC2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(CC#N)c1
InChIInChI=1S/C14H19BFN3O2/c1-10(11-8-18-19(9-11)7-6-17)12(16)15-20-13(2,3)14(4,5)21-15/h8-9H,7H2,1-5H3
InChIKeyIVBPWNIZYCFPEL-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile

2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile (PubChem CID 171113739) has the molecular formula C14H19BFN3O2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile
PubChem CID171113739
Molecular FormulaC14H19BFN3O2
Molecular Weight291.14 g/mol
Exact Mass291.16
IUPAC Name2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(CC#N)c1
InChIInChI=1S/C14H19BFN3O2/c1-10(11-8-18-19(9-11)7-6-17)12(16)15-20-13(2,3)14(4,5)21-15/h8-9H,7H2,1-5H3
InChIKeyIVBPWNIZYCFPEL-UHFFFAOYSA-N
XLogP2.74
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.74
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 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile (CID 171113739) is 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(CC#N)c1.
What is the InChIKey of 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is IVBPWNIZYCFPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BFN3O2/c1-10(11-8-18-19(9-11)7-6-17)12(16)15-20-13(2,3)14(4,5)21-15/h8-9H,7H2,1-5H3.
What are the key properties of 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile?
2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 291.14 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 171113739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).