2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene

C93H92IN15O12 — CID 159415565

IUPAC2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene
SMILESC#Cc1ccccc1.CCOC(=O)Cn1nc(-c2ccccc2)c(C#Cc2ccccc2)c1NC(C)=O.CCOC(=O)Cn1nc(-c2ccccc2)c(I)c1NC(C)=O.CCOC(=O)Cn1nc(-c2ccccc2)cc1N.CCOC(=O)Cn1nc(-c2ccccc2)cc1NC(C)=O.Nc1c(C#Cc2ccccc2)c(-c2ccccc2)nn1CCO
InChIInChI=1S/C23H21N3O3.C19H17N3O.C15H16IN3O3.C15H17N3O3.C13H15N3O2.C8H6/c1-3-29-21(28)16-26-23(24-17(2)27)20(15-14-18-10-6-4-7-11-18)22(25-26)19-12-8-5-9-13-19;20-19-17(12-11-15-7-3-1-4-8-15)18(21-22(19)13-14-23)16-9-5-2-6-10-16;1-3-22-12(21)9-19-15(17-10(2)20)13(16)14(18-19)11-7-5-4-6-8-11;1-3-21-15(20)10-18-14(16-11(2)19)9-13(17-18)12-7-5-4-6-8-12;1-2-18-13(17)9-16-12(14)8-11(15-16)10-6-4-3-5-7-10;1-2-8-6-4-3-5-7-8/h4-13H,3,16H2,1-2H3,(H,24,27);1-10,23H,13-14,20H2;4-8H,3,9H2,1-2H3,(H,17,20);4-9H,3,10H2,1-2H3,(H,16,19);3-8H,2,9,14H2,1H3;1,3-7H
InChIKeyLPCUPLUAJGWYLN-UHFFFAOYSA-N
MW1738.76 g/mol
LogP14.11
Rot. Bonds22

About 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene

2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene (PubChem CID 159415565) has the molecular formula C93H92IN15O12 and a molecular weight of 1738.76 g/mol. Its IUPAC name is 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene.

Molecular Properties

Compound Name2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene
PubChem CID159415565
Molecular FormulaC93H92IN15O12
Molecular Weight1738.76 g/mol
Exact Mass1737.61
IUPAC Name2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene
SMILESC#Cc1ccccc1.CCOC(=O)Cn1nc(-c2ccccc2)c(C#Cc2ccccc2)c1NC(C)=O.CCOC(=O)Cn1nc(-c2ccccc2)c(I)c1NC(C)=O.CCOC(=O)Cn1nc(-c2ccccc2)cc1N.CCOC(=O)Cn1nc(-c2ccccc2)cc1NC(C)=O.Nc1c(C#Cc2ccccc2)c(-c2ccccc2)nn1CCO
InChIInChI=1S/C23H21N3O3.C19H17N3O.C15H16IN3O3.C15H17N3O3.C13H15N3O2.C8H6/c1-3-29-21(28)16-26-23(24-17(2)27)20(15-14-18-10-6-4-7-11-18)22(25-26)19-12-8-5-9-13-19;20-19-17(12-11-15-7-3-1-4-8-15)18(21-22(19)13-14-23)16-9-5-2-6-10-16;1-3-22-12(21)9-19-15(17-10(2)20)13(16)14(18-19)11-7-5-4-6-8-11;1-3-21-15(20)10-18-14(16-11(2)19)9-13(17-18)12-7-5-4-6-8-12;1-2-18-13(17)9-16-12(14)8-11(15-16)10-6-4-3-5-7-10;1-2-8-6-4-3-5-7-8/h4-13H,3,16H2,1-2H3,(H,24,27);1-10,23H,13-14,20H2;4-8H,3,9H2,1-2H3,(H,17,20);4-9H,3,10H2,1-2H3,(H,16,19);3-8H,2,9,14H2,1H3;1,3-7H
InChIKeyLPCUPLUAJGWYLN-UHFFFAOYSA-N
XLogP14.11
TPSA353.87 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001738.76
LogP ≤ 514.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene with MolForge

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Related Compounds

ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethane
CID 144617182
ethyl 2-(4-chloro-5-methyl-3-phenylpyrazol-1-yl)acetate
CID 59813948
ethyl 2-[3-phenyl-5-[[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetyl]amino]pyrazol-1-yl]acetate
CID 166205571
N-(4-iodo-1-methyl-3-phenylpyrazol-5-yl)acetamide
CID 86717324
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-[3-(3-acetyloxyphenyl)-5-phenylpyrazol-1-yl]acetate
CID 162732914
ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile
CID 160600974
methyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate
CID 67496798
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(1-hydroxyethyl)-3-phenylpyrazole-4-carboxylate
CID 12677011
ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate;hydrochloride
CID 75485346
2-[5-amino-3-(4-iodophenyl)pyrazol-1-yl]ethanol
CID 43348875

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene?
The IUPAC name of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene (CID 159415565) is 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene.
What is the SMILES notation for 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene?
The canonical SMILES for 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene is C#Cc1ccccc1.CCOC(=O)Cn1nc(-c2ccccc2)c(C#Cc2ccccc2)c1NC(C)=O.CCOC(=O)Cn1nc(-c2ccccc2)c(I)c1NC(C)=O.CCOC(=O)Cn1nc(-c2ccccc2)cc1N.CCOC(=O)Cn1nc(-c2ccccc2)cc1NC(C)=O.Nc1c(C#Cc2ccccc2)c(-c2ccccc2)nn1CCO.
What is the InChIKey of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene?
The InChIKey is LPCUPLUAJGWYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3.C19H17N3O.C15H16IN3O3.C15H17N3O3.C13H15N3O2.C8H6/c1-3-29-21(28)16-26-23(24-17(2)27)20(15-14-18-10-6-4-7-11-18)22(25-26)19-12-8-5-9-13-19;20-19-17(12-11-15-7-3-1-4-8-15)18(21-22(19)13-14-23)16-9-5-2-6-10-16;1-3-22-12(21)9-19-15(17-10(2)20)13(16)14(18-19)11-7-5-4-6-8-11;1-3-21-15(20)10-18-14(16-11(2)19)9-13(17-18)12-7-5-4-6-8-12;1-2-18-13(17)9-16-12(14)8-11(15-16)10-6-4-3-5-7-10;1-2-8-6-4-3-5-7-8/h4-13H,3,16H2,1-2H3,(H,24,27);1-10,23H,13-14,20H2;4-8H,3,9H2,1-2H3,(H,17,20);4-9H,3,10H2,1-2H3,(H,16,19);3-8H,2,9,14H2,1H3;1,3-7H.
What are the key properties of 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene?
2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene has a molecular weight of 1738.76 g/mol, XLogP of 14.11, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]ethanol;ethyl 2-(5-acetamido-4-iodo-3-phenylpyrazol-1-yl)acetate;ethyl 2-[5-acetamido-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate;ethyl 2-(5-acetamido-3-phenylpyrazol-1-yl)acetate;ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate;ethynylbenzene is sourced from PubChem (CID 159415565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).