1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C26H28BF2IN4O2 — CID 90033921

IUPAC1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccccc3F)c2)OC1(C)C.Fc1ccccc1Cn1cc(I)cn1
InChIInChI=1S/C16H20BFN2O2.C10H8FIN2/c1-15(2)16(3,4)22-17(21-15)13-9-19-20(11-13)10-12-7-5-6-8-14(12)18;11-10-4-2-1-3-8(10)6-14-7-9(12)5-13-14/h5-9,11H,10H2,1-4H3;1-5,7H,6H2
InChIKeyMGDFIRXAXYOEPQ-UHFFFAOYSA-N
MW604.25 g/mol
LogP5.04
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 90033921) has the molecular formula C26H28BF2IN4O2 and a molecular weight of 604.25 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID90033921
Molecular FormulaC26H28BF2IN4O2
Molecular Weight604.25 g/mol
Exact Mass604.13
IUPAC Name1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(Cc3ccccc3F)c2)OC1(C)C.Fc1ccccc1Cn1cc(I)cn1
InChIInChI=1S/C16H20BFN2O2.C10H8FIN2/c1-15(2)16(3,4)22-17(21-15)13-9-19-20(11-13)10-12-7-5-6-8-14(12)18;11-10-4-2-1-3-8(10)6-14-7-9(12)5-13-14/h5-9,11H,10H2,1-4H3;1-5,7H,6H2
InChIKeyMGDFIRXAXYOEPQ-UHFFFAOYSA-N
XLogP5.04
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.25
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 90033921) is 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(Cc3ccccc3F)c2)OC1(C)C.Fc1ccccc1Cn1cc(I)cn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is MGDFIRXAXYOEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2.C10H8FIN2/c1-15(2)16(3,4)22-17(21-15)13-9-19-20(11-13)10-12-7-5-6-8-14(12)18;11-10-4-2-1-3-8(10)6-14-7-9(12)5-13-14/h5-9,11H,10H2,1-4H3;1-5,7H,6H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 604.25 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-iodopyrazole;1-[(2-fluorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 90033921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).