3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C25H25N7O — CID 118203073

IUPAC3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCN(C)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1
InChIInChI=1S/C25H25N7O/c1-31(2)24-8-3-7-22(30-24)11-9-20-16-21(10-12-23(20)32-15-5-14-29-32)25(33)26-13-4-6-19-17-27-28-18-19/h3,5,7-8,10,12,14-18H,4,6,13H2,1-2H3,(H,26,33)(H,27,28)
InChIKeyYPYGGXXMUGGTRW-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.82
Rot. Bonds7

About 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 118203073) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
PubChem CID118203073
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
SMILESCN(C)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1
InChIInChI=1S/C25H25N7O/c1-31(2)24-8-3-7-22(30-24)11-9-20-16-21(10-12-23(20)32-15-5-14-29-32)25(33)26-13-4-6-19-17-27-28-18-19/h3,5,7-8,10,12,14-18H,4,6,13H2,1-2H3,(H,26,33)(H,27,28)
InChIKeyYPYGGXXMUGGTRW-UHFFFAOYSA-N
XLogP2.82
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072
4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986654
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 46953828
4-(dimethylamino)-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-methyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyridin-3-ylbenzamide;4-phenyl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 158271486
3-[2-(4-fluorophenyl)ethynyl]-4-[(1-methylpyrazol-3-yl)sulfamoyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616382
N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
CID 154986455
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 118203132
1-methyl-N-[4-[2-[2-[(1-methylpyrazol-3-yl)methylsulfonyl]-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenyl]pyrazole-4-carboxamide
CID 172616493
4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 118203073) is 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is CN(C)c1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1.
What is the InChIKey of 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
The InChIKey is YPYGGXXMUGGTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-31(2)24-8-3-7-22(30-24)11-9-20-16-21(10-12-23(20)32-15-5-14-29-32)25(33)26-13-4-6-19-17-27-28-18-19/h3,5,7-8,10,12,14-18H,4,6,13H2,1-2H3,(H,26,33)(H,27,28).
What are the key properties of 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?
3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(dimethylamino)-2-pyridinyl]ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 118203073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).