3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C30H42BN5O3 — CID 156792771

IUPAC3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc34)cn2)CC1
InChIInChI=1S/C30H42BN5O3/c1-6-34-16-14-24(15-17-34)35-21-22(20-32-35)10-12-26-25-19-23(31-38-29(2,3)30(4,5)39-31)11-13-27(25)36(33-26)28-9-7-8-18-37-28/h10-13,19-21,24,28H,6-9,14-18H2,1-5H3/b12-10+
InChIKeyFTIAKBXHSSWXFO-ZRDIBKRKSA-N
MW531.51 g/mol
LogP5.06
Rot. Bonds6

About 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 156792771) has the molecular formula C30H42BN5O3 and a molecular weight of 531.51 g/mol. Its IUPAC name is 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID156792771
Molecular FormulaC30H42BN5O3
Molecular Weight531.51 g/mol
Exact Mass531.34
IUPAC Name3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc34)cn2)CC1
InChIInChI=1S/C30H42BN5O3/c1-6-34-16-14-24(15-17-34)35-21-22(20-32-35)10-12-26-25-19-23(31-38-29(2,3)30(4,5)39-31)11-13-27(25)36(33-26)28-9-7-8-18-37-28/h10-13,19-21,24,28H,6-9,14-18H2,1-5H3/b12-10+
InChIKeyFTIAKBXHSSWXFO-ZRDIBKRKSA-N
XLogP5.06
TPSA66.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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1-[(2R)-3-[(1R,5S)-3-cyclopentyloxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropyl]indazole
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US11247989, Example 59
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US11247989, Example 132
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1-(Tetrahydro-2H-pyran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
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1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
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2-Ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 156792771) is 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc34)cn2)CC1.
What is the InChIKey of 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is FTIAKBXHSSWXFO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H42BN5O3/c1-6-34-16-14-24(15-17-34)35-21-22(20-32-35)10-12-26-25-19-23(31-38-29(2,3)30(4,5)39-31)11-13-27(25)36(33-26)28-9-7-8-18-37-28/h10-13,19-21,24,28H,6-9,14-18H2,1-5H3/b12-10+.
What are the key properties of 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 531.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 156792771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).