5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole

C23H25N3 — CID 10688762

IUPAC5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole
SMILESC(#Cc1ccc2[nH]ncc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N3/c1-2-6-19(7-3-1)16-21-11-14-26(15-12-21)13-5-4-8-20-9-10-23-22(17-20)18-24-25-23/h1-3,6-7,9-10,17-18,21H,5,11-16H2,(H,24,25)
InChIKeyJTHIYPHEWHYVLG-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.26
Rot. Bonds4

About 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole

5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole (PubChem CID 10688762) has the molecular formula C23H25N3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole.

Molecular Properties

Compound Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole
PubChem CID10688762
Molecular FormulaC23H25N3
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC Name5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole
SMILESC(#Cc1ccc2[nH]ncc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N3/c1-2-6-19(7-3-1)16-21-11-14-26(15-12-21)13-5-4-8-20-9-10-23-22(17-20)18-24-25-23/h1-3,6-7,9-10,17-18,21H,5,11-16H2,(H,24,25)
InChIKeyJTHIYPHEWHYVLG-UHFFFAOYSA-N
XLogP4.26
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole?
The IUPAC name of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole (CID 10688762) is 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole.
What is the SMILES notation for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole?
The canonical SMILES for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole is C(#Cc1ccc2[nH]ncc2c1)CCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole?
The InChIKey is JTHIYPHEWHYVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3/c1-2-6-19(7-3-1)16-21-11-14-26(15-12-21)13-5-4-8-20-9-10-23-22(17-20)18-24-25-23/h1-3,6-7,9-10,17-18,21H,5,11-16H2,(H,24,25).
What are the key properties of 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole?
5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole has a molecular weight of 343.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1H-indazole is sourced from PubChem (CID 10688762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).