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

C25H19Cl2N5O — CID 155521063

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H19Cl2N5O/c1-15-3-4-18(25(33)31-21-7-8-22(26)23(27)11-21)9-16(15)5-6-17-10-19(12-29-24(17)28)20-13-30-32(2)14-20/h3-4,7-14H,1-2H3,(H2,28,29)(H,31,33)
InChIKeyYJMDGMIWARGXJW-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.33
Rot. Bonds3

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

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide (PubChem CID 155521063) has the molecular formula C25H19Cl2N5O and a molecular weight of 476.37 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide
PubChem CID155521063
Molecular FormulaC25H19Cl2N5O
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C25H19Cl2N5O/c1-15-3-4-18(25(33)31-21-7-8-22(26)23(27)11-21)9-16(15)5-6-17-10-19(12-29-24(17)28)20-13-30-32(2)14-20/h3-4,7-14H,1-2H3,(H2,28,29)(H,31,33)
InChIKeyYJMDGMIWARGXJW-UHFFFAOYSA-N
XLogP5.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-((2-Amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-chlorophenyl)-4-methylbenzamide
CID 145996526
N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624791
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625291
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide
CID 155513098
N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide
CID 155521051
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide
CID 155527646
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155541147
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 155567958
Antiallergic agent-1
CID 162640603
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[3,4-bis(trifluoromethyl)phenyl]-4-methylbenzamide
CID 164609250
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 164622379
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118045975

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide (CID 155521063) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(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-(3,4-dichlorophenyl)-4-methylbenzamide?
The InChIKey is YJMDGMIWARGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O/c1-15-3-4-18(25(33)31-21-7-8-22(26)23(27)11-21)9-16(15)5-6-17-10-19(12-29-24(17)28)20-13-30-32(2)14-20/h3-4,7-14H,1-2H3,(H2,28,29)(H,31,33).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide has a molecular weight of 476.37 g/mol, XLogP of 5.33, 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-(3,4-dichlorophenyl)-4-methylbenzamide is sourced from PubChem (CID 155521063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).