2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate

C19H14N3O2- — CID 140639473

IUPAC2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate
SMILESNc1c(C#Cc2ccccc2)c(-c2ccccc2)nn1CC(=O)[O-]
InChIInChI=1S/C19H15N3O2/c20-19-16(12-11-14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)21-22(19)13-17(23)24/h1-10H,13,20H2,(H,23,24)/p-1
InChIKeyLLFFLSCSPSFCAK-UHFFFAOYSA-M
MW316.34 g/mol
LogP1.28
Rot. Bonds3

About 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate

2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate (PubChem CID 140639473) has the molecular formula C19H14N3O2- and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate
PubChem CID140639473
Molecular FormulaC19H14N3O2-
Molecular Weight316.34 g/mol
Exact Mass316.11
IUPAC Name2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate
SMILESNc1c(C#Cc2ccccc2)c(-c2ccccc2)nn1CC(=O)[O-]
InChIInChI=1S/C19H15N3O2/c20-19-16(12-11-14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)21-22(19)13-17(23)24/h1-10H,13,20H2,(H,23,24)/p-1
InChIKeyLLFFLSCSPSFCAK-UHFFFAOYSA-M
XLogP1.28
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethane
CID 144617182
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
2-(4-formyl-3-phenylpyrazol-1-yl)acetate
CID 4195588
sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate
CID 24844189
1-ethenyl-5-phenyl-4-(2-phenylethynyl)pyrazol-3-amine
CID 160797712
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 19982285
ethyl 2-(4-chloro-5-methyl-3-phenylpyrazol-1-yl)acetate
CID 59813948
2-(2-phenylethynyl)azulene
CID 139039957
1,5-diamino-3-phenylpyrazole-4-carbonitrile
CID 174641016
2,4-diphenyl-3-(2-phenylethynyl)pyridine
CID 139203994
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate (CID 140639473) is 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate is Nc1c(C#Cc2ccccc2)c(-c2ccccc2)nn1CC(=O)[O-].
What is the InChIKey of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate?
The InChIKey is LLFFLSCSPSFCAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N3O2/c20-19-16(12-11-14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)21-22(19)13-17(23)24/h1-10H,13,20H2,(H,23,24)/p-1.
What are the key properties of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate?
2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate has a molecular weight of 316.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 140639473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).