1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole

C17H23BF4N2O2 — CID 171113769

IUPAC1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
SMILESCC1(C)OB(C(F)=C(c2cnn(CC3CCC3)c2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H23BF4N2O2/c1-15(2)16(3,4)26-18(25-15)14(19)13(17(20,21)22)12-8-23-24(10-12)9-11-6-5-7-11/h8,10-11H,5-7,9H2,1-4H3
InChIKeyBFPDOSFZPFUICS-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.56
Rot. Bonds4

About 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole

1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole (PubChem CID 171113769) has the molecular formula C17H23BF4N2O2 and a molecular weight of 374.19 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
PubChem CID171113769
Molecular FormulaC17H23BF4N2O2
Molecular Weight374.19 g/mol
Exact Mass374.18
IUPAC Name1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
SMILESCC1(C)OB(C(F)=C(c2cnn(CC3CCC3)c2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C17H23BF4N2O2/c1-15(2)16(3,4)26-18(25-15)14(19)13(17(20,21)22)12-8-23-24(10-12)9-11-6-5-7-11/h8,10-11H,5-7,9H2,1-4H3
InChIKeyBFPDOSFZPFUICS-UHFFFAOYSA-N
XLogP4.56
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.56
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-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The IUPAC name of 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole (CID 171113769) is 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole.
What is the SMILES notation for 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The canonical SMILES for 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole is CC1(C)OB(C(F)=C(c2cnn(CC3CCC3)c2)C(F)(F)F)OC1(C)C.
What is the InChIKey of 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The InChIKey is BFPDOSFZPFUICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BF4N2O2/c1-15(2)16(3,4)26-18(25-15)14(19)13(17(20,21)22)12-8-23-24(10-12)9-11-6-5-7-11/h8,10-11H,5-7,9H2,1-4H3.
What are the key properties of 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole has a molecular weight of 374.19 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole is sourced from PubChem (CID 171113769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).