3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide

C22H18N6O — CID 118203132

IUPAC3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1cncn1)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C22H18N6O/c29-22(24-12-14-27-17-23-16-26-27)20-9-10-21(28-13-4-11-25-28)19(15-20)8-7-18-5-2-1-3-6-18/h1-6,9-11,13,15-17H,12,14H2,(H,24,29)
InChIKeyONYJIEUGEIOFIV-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.29
Rot. Bonds5

About 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide

3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide (PubChem CID 118203132) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
PubChem CID118203132
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1cncn1)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C22H18N6O/c29-22(24-12-14-27-17-23-16-26-27)20-9-10-21(28-13-4-11-25-28)19(15-20)8-7-18-5-2-1-3-6-18/h1-6,9-11,13,15-17H,12,14H2,(H,24,29)
InChIKeyONYJIEUGEIOFIV-UHFFFAOYSA-N
XLogP2.29
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z,7Z)-4-methylidenenona-5,7-dienyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide
CID 154986455
N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-(2-pyridin-2-ylethynyl)benzamide
CID 46953828
4-pyrazol-1-yl-3-(2-pyridin-3-ylethynyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 46953813
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-3-ylethynyl)benzamide
CID 118203072
3-[2-(4-methylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203200
N-(2-imidazol-1-ylethyl)-4-methoxy-3-pyrazol-1-ylbenzamide
CID 110205119
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628
3,4-dihydroxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 103956702
3,4-dichloro-N-[2-[(2-pyrazol-1-ylbenzoyl)amino]ethyl]benzamide
CID 78888408
1-methyl-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-4-carboxamide
CID 47182500
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide;N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide;N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide;N-[3-(1-methyltetrazol-5-yl)propyl]-3-(2-phenylethynyl)-4-pyrazol-1-ylbenzamide;3-(2-phenylethynyl)-N-(2-pyrazin-2-ylethyl)-4-pyrazol-1-ylbenzamide;3-(2-phenylethynyl)-N-(2-pyrazin-2-ylethyl)-4-(3,4,5-trimethylpyrazol-1-yl)benzamide;3-(2-phenylethynyl)-4-pyrazol-1-yl-N-(3-pyridin-2-ylpropyl)benzamide;3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide;3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[2-(3H-pyrrol-5-yl)ethyl]-4-(3,4,5-trimethylpyrazol-1-yl)benzamide
CID 161283637
methyl 4-pyrazol-1-yl-3-(2-sulfanylethynyl)benzoate
CID 144877699

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
The IUPAC name of 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide (CID 118203132) is 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
The canonical SMILES for 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide is O=C(NCCn1cncn1)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
The InChIKey is ONYJIEUGEIOFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c29-22(24-12-14-27-17-23-16-26-27)20-9-10-21(28-13-4-11-25-28)19(15-20)8-7-18-5-2-1-3-6-18/h1-6,9-11,13,15-17H,12,14H2,(H,24,29).
What are the key properties of 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?
3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide has a molecular weight of 382.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-4-pyrazol-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 118203132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).