2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane

C53H48BF3N8O4S — CID 159401086

IUPAC2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane
SMILESCC(=O)c1cccc(-c2cc(-c3cnn(CC#N)c3-c3cc(C)cc(O)c3)ccn2)c1.COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(C(C)=O)c4)c3)cnn2CC#N)c1.CSC.FB(F)F
InChIInChI=1S/C26H22N4O2.C25H20N4O2.C2H6S.BF3/c1-17-11-22(14-23(12-17)32-3)26-24(16-29-30(26)10-8-27)20-7-9-28-25(15-20)21-6-4-5-19(13-21)18(2)31;1-16-10-21(13-22(31)11-16)25-23(15-28-29(25)9-7-26)19-6-8-27-24(14-19)20-5-3-4-18(12-20)17(2)30;1-3-2;2-1(3)4/h4-7,9,11-16H,10H2,1-3H3;3-6,8,10-15,31H,9H2,1-2H3;1-2H3;
InChIKeyLNIPRAQQHBWMBK-UHFFFAOYSA-N
MW960.89 g/mol
LogP12.20
Rot. Bonds11

About 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane

2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane (PubChem CID 159401086) has the molecular formula C53H48BF3N8O4S and a molecular weight of 960.89 g/mol. Its IUPAC name is 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane.

Molecular Properties

Compound Name2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane
PubChem CID159401086
Molecular FormulaC53H48BF3N8O4S
Molecular Weight960.89 g/mol
Exact Mass960.36
IUPAC Name2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane
SMILESCC(=O)c1cccc(-c2cc(-c3cnn(CC#N)c3-c3cc(C)cc(O)c3)ccn2)c1.COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(C(C)=O)c4)c3)cnn2CC#N)c1.CSC.FB(F)F
InChIInChI=1S/C26H22N4O2.C25H20N4O2.C2H6S.BF3/c1-17-11-22(14-23(12-17)32-3)26-24(16-29-30(26)10-8-27)20-7-9-28-25(15-20)21-6-4-5-19(13-21)18(2)31;1-16-10-21(13-22(31)11-16)25-23(15-28-29(25)9-7-26)19-6-8-27-24(14-19)20-5-3-4-18(12-20)17(2)30;1-3-2;2-1(3)4/h4-7,9,11-16H,10H2,1-3H3;3-6,8,10-15,31H,9H2,1-2H3;1-2H3;
InChIKeyLNIPRAQQHBWMBK-UHFFFAOYSA-N
XLogP12.20
TPSA172.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.89
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane?
The IUPAC name of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane (CID 159401086) is 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane.
What is the SMILES notation for 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane?
The canonical SMILES for 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane is CC(=O)c1cccc(-c2cc(-c3cnn(CC#N)c3-c3cc(C)cc(O)c3)ccn2)c1.COc1cc(C)cc(-c2c(-c3ccnc(-c4cccc(C(C)=O)c4)c3)cnn2CC#N)c1.CSC.FB(F)F.
What is the InChIKey of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane?
The InChIKey is LNIPRAQQHBWMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2.C25H20N4O2.C2H6S.BF3/c1-17-11-22(14-23(12-17)32-3)26-24(16-29-30(26)10-8-27)20-7-9-28-25(15-20)21-6-4-5-19(13-21)18(2)31;1-16-10-21(13-22(31)11-16)25-23(15-28-29(25)9-7-26)19-6-8-27-24(14-19)20-5-3-4-18(12-20)17(2)30;1-3-2;2-1(3)4/h4-7,9,11-16H,10H2,1-3H3;3-6,8,10-15,31H,9H2,1-2H3;1-2H3;.
What are the key properties of 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane?
2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane has a molecular weight of 960.89 g/mol, XLogP of 12.20, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-hydroxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-(3-acetylphenyl)-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;methylsulfanylmethane;trifluoroborane is sourced from PubChem (CID 159401086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).