4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol

C22H26N4O2 — CID 71521770

IUPAC4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol
SMILESCC(C)n1nc(Cn2nc3ccccc3c2OCCCCO)c2ccccc21
InChIInChI=1S/C22H26N4O2/c1-16(2)26-21-12-6-4-9-17(21)20(24-26)15-25-22(28-14-8-7-13-27)18-10-3-5-11-19(18)23-25/h3-6,9-12,16,27H,7-8,13-15H2,1-2H3
InChIKeyPLKURWBWZXSBCF-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.17
Rot. Bonds8

About 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol

4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol (PubChem CID 71521770) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol.

Molecular Properties

Compound Name4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol
PubChem CID71521770
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol
SMILESCC(C)n1nc(Cn2nc3ccccc3c2OCCCCO)c2ccccc21
InChIInChI=1S/C22H26N4O2/c1-16(2)26-21-12-6-4-9-17(21)20(24-26)15-25-22(28-14-8-7-13-27)18-10-3-5-11-19(18)23-25/h3-6,9-12,16,27H,7-8,13-15H2,1-2H3
InChIKeyPLKURWBWZXSBCF-UHFFFAOYSA-N
XLogP4.17
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol?
The IUPAC name of 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol (CID 71521770) is 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol.
What is the SMILES notation for 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol?
The canonical SMILES for 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol is CC(C)n1nc(Cn2nc3ccccc3c2OCCCCO)c2ccccc21.
What is the InChIKey of 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol?
The InChIKey is PLKURWBWZXSBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16(2)26-21-12-6-4-9-17(21)20(24-26)15-25-22(28-14-8-7-13-27)18-10-3-5-11-19(18)23-25/h3-6,9-12,16,27H,7-8,13-15H2,1-2H3.
What are the key properties of 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol?
4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol has a molecular weight of 378.48 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-propan-2-ylindazol-3-yl)methyl]indazol-3-yl]oxybutan-1-ol is sourced from PubChem (CID 71521770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).