5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C22H31BN2O3 — CID 164534746

IUPAC5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cc2c(cnn2C2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C1CC1
InChIInChI=1S/C22H31BN2O3/c1-14-12-17-16(13-24-25(17)18-8-6-7-11-26-18)20(19(14)15-9-10-15)23-27-21(2,3)22(4,5)28-23/h12-13,15,18H,6-11H2,1-5H3
InChIKeyWNJADVRVDGUZPD-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.22
Rot. Bonds3

About 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 164534746) has the molecular formula C22H31BN2O3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID164534746
Molecular FormulaC22H31BN2O3
Molecular Weight382.31 g/mol
Exact Mass382.24
IUPAC Name5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cc2c(cnn2C2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C1CC1
InChIInChI=1S/C22H31BN2O3/c1-14-12-17-16(13-24-25(17)18-8-6-7-11-26-18)20(19(14)15-9-10-15)23-27-21(2,3)22(4,5)28-23/h12-13,15,18H,6-11H2,1-5H3
InChIKeyWNJADVRVDGUZPD-UHFFFAOYSA-N
XLogP4.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.22
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 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 164534746) is 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1cc2c(cnn2C2CCCCO2)c(B2OC(C)(C)C(C)(C)O2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is WNJADVRVDGUZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN2O3/c1-14-12-17-16(13-24-25(17)18-8-6-7-11-26-18)20(19(14)15-9-10-15)23-27-21(2,3)22(4,5)28-23/h12-13,15,18H,6-11H2,1-5H3.
What are the key properties of 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 382.31 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 164534746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).