5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole

C22H23N3 — CID 10758743

IUPAC5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole
SMILESC(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H23N3/c1-2-5-18(6-3-1)15-20-10-13-25(14-11-20)12-4-7-19-8-9-22-21(16-19)17-23-24-22/h1-3,5-6,8-9,16-17,20H,10-15H2,(H,23,24)
InChIKeyKIDRVLWOPFGWLW-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.87
Rot. Bonds3

About 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole

5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole (PubChem CID 10758743) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole.

Molecular Properties

Compound Name5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole
PubChem CID10758743
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole
SMILESC(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H23N3/c1-2-5-18(6-3-1)15-20-10-13-25(14-11-20)12-4-7-19-8-9-22-21(16-19)17-23-24-22/h1-3,5-6,8-9,16-17,20H,10-15H2,(H,23,24)
InChIKeyKIDRVLWOPFGWLW-UHFFFAOYSA-N
XLogP3.87
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.87
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-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole?
The IUPAC name of 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole (CID 10758743) is 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole.
What is the SMILES notation for 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole?
The canonical SMILES for 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole is C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole?
The InChIKey is KIDRVLWOPFGWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-2-5-18(6-3-1)15-20-10-13-25(14-11-20)12-4-7-19-8-9-22-21(16-19)17-23-24-22/h1-3,5-6,8-9,16-17,20H,10-15H2,(H,23,24).
What are the key properties of 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole?
5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole has a molecular weight of 329.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1H-indazole is sourced from PubChem (CID 10758743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).