1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole

C24H33BN4O4 — CID 168837641

IUPAC1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole
SMILESCC1(C)OB(c2c3cnn(C4CCCCO4)c3cc3c2cnn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C24H33BN4O4/c1-23(2)24(3,4)33-25(32-23)22-16-14-26-28(20-9-5-7-11-30-20)18(16)13-19-17(22)15-27-29(19)21-10-6-8-12-31-21/h13-15,20-21H,5-12H2,1-4H3
InChIKeyAENSZKIFYQSCIB-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.08
Rot. Bonds3

About 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole

1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole (PubChem CID 168837641) has the molecular formula C24H33BN4O4 and a molecular weight of 452.36 g/mol. Its IUPAC name is 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole.

Molecular Properties

Compound Name1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole
PubChem CID168837641
Molecular FormulaC24H33BN4O4
Molecular Weight452.36 g/mol
Exact Mass452.26
IUPAC Name1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole
SMILESCC1(C)OB(c2c3cnn(C4CCCCO4)c3cc3c2cnn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C24H33BN4O4/c1-23(2)24(3,4)33-25(32-23)22-16-14-26-28(20-9-5-7-11-30-20)18(16)13-19-17(22)15-27-29(19)21-10-6-8-12-31-21/h13-15,20-21H,5-12H2,1-4H3
InChIKeyAENSZKIFYQSCIB-UHFFFAOYSA-N
XLogP4.08
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole?
The IUPAC name of 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole (CID 168837641) is 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole.
What is the SMILES notation for 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole?
The canonical SMILES for 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole is CC1(C)OB(c2c3cnn(C4CCCCO4)c3cc3c2cnn3C2CCCCO2)OC1(C)C.
What is the InChIKey of 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole?
The InChIKey is AENSZKIFYQSCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BN4O4/c1-23(2)24(3,4)33-25(32-23)22-16-14-26-28(20-9-5-7-11-30-20)18(16)13-19-17(22)15-27-29(19)21-10-6-8-12-31-21/h13-15,20-21H,5-12H2,1-4H3.
What are the key properties of 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole?
1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole has a molecular weight of 452.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,3-f]indazole is sourced from PubChem (CID 168837641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).