5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole

C26H23ClN4 — CID 10320296

IUPAC5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole
SMILESClc1ccc(-c2ccc(C#Cc3ccc4nn(CCN5CCCC5)cc4c3)nc2)cc1
InChIInChI=1S/C26H23ClN4/c27-24-8-5-21(6-9-24)22-7-11-25(28-18-22)10-3-20-4-12-26-23(17-20)19-31(29-26)16-15-30-13-1-2-14-30/h4-9,11-12,17-19H,1-2,13-16H2
InChIKeyZRHZHMFTFMQXKK-UHFFFAOYSA-N
MW426.95 g/mol
LogP5.25
Rot. Bonds4

About 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole

5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole (PubChem CID 10320296) has the molecular formula C26H23ClN4 and a molecular weight of 426.95 g/mol. Its IUPAC name is 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole.

Molecular Properties

Compound Name5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole
PubChem CID10320296
Molecular FormulaC26H23ClN4
Molecular Weight426.95 g/mol
Exact Mass426.16
IUPAC Name5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole
SMILESClc1ccc(-c2ccc(C#Cc3ccc4nn(CCN5CCCC5)cc4c3)nc2)cc1
InChIInChI=1S/C26H23ClN4/c27-24-8-5-21(6-9-24)22-7-11-25(28-18-22)10-3-20-4-12-26-23(17-20)19-31(29-26)16-15-30-13-1-2-14-30/h4-9,11-12,17-19H,1-2,13-16H2
InChIKeyZRHZHMFTFMQXKK-UHFFFAOYSA-N
XLogP5.25
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole?
The IUPAC name of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole (CID 10320296) is 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole.
What is the SMILES notation for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole?
The canonical SMILES for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole is Clc1ccc(-c2ccc(C#Cc3ccc4nn(CCN5CCCC5)cc4c3)nc2)cc1.
What is the InChIKey of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole?
The InChIKey is ZRHZHMFTFMQXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4/c27-24-8-5-21(6-9-24)22-7-11-25(28-18-22)10-3-20-4-12-26-23(17-20)19-31(29-26)16-15-30-13-1-2-14-30/h4-9,11-12,17-19H,1-2,13-16H2.
What are the key properties of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole?
5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole has a molecular weight of 426.95 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethyl)indazole is sourced from PubChem (CID 10320296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).