3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide

C25H20ClN5O — CID 155513098

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H20ClN5O/c1-16-6-7-19(25(32)30-23-5-3-4-22(26)12-23)10-17(16)8-9-18-11-20(13-28-24(18)27)21-14-29-31(2)15-21/h3-7,10-15H,1-2H3,(H2,27,28)(H,30,32)
InChIKeyJKGXJVABIGLWCA-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.68
Rot. Bonds3

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide (PubChem CID 155513098) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide
PubChem CID155513098
Molecular FormulaC25H20ClN5O
Molecular Weight441.92 g/mol
Exact Mass441.14
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H20ClN5O/c1-16-6-7-19(25(32)30-23-5-3-4-22(26)12-23)10-17(16)8-9-18-11-20(13-28-24(18)27)21-14-29-31(2)15-21/h3-7,10-15H,1-2H3,(H2,27,28)(H,30,32)
InChIKeyJKGXJVABIGLWCA-UHFFFAOYSA-N
XLogP4.68
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide (CID 155513098) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide?
The InChIKey is JKGXJVABIGLWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-16-6-7-19(25(32)30-23-5-3-4-22(26)12-23)10-17(16)8-9-18-11-20(13-28-24(18)27)21-14-29-31(2)15-21/h3-7,10-15H,1-2H3,(H2,27,28)(H,30,32).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide has a molecular weight of 441.92 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide is sourced from PubChem (CID 155513098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).