2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile

C108H109BrCl3F3N20O — CID 165090107

IUPAC2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(c1ccc(C#N)c(Br)c1)c1cc(-c2c(C)n[nH]c2C)ccc1C.CCN(c1ccc(C#N)c(C(F)(F)F)c1)c1cc(-c2c(C)n[nH]c2C)ccc1C.CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2[nH]ncc2C)ccc1C.CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2nn(C)cc2C)ccc1C.Cc1ccc(-c2c(C)n[nH]c2C)cc1N(CCCCCO)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C24H27ClN4O.C22H21F3N4.C21H21BrN4.C21H21ClN4.C20H19ClN4/c1-16-7-8-19(24-17(2)27-28-18(24)3)13-23(16)29(11-5-4-6-12-30)21-10-9-20(15-26)22(25)14-21;1-5-29(18-9-8-17(12-26)19(11-18)22(23,24)25)20-10-16(7-6-13(20)2)21-14(3)27-28-15(21)4;1-5-26(18-9-8-17(12-23)19(22)11-18)20-10-16(7-6-13(20)2)21-14(3)24-25-15(21)4;1-5-26(18-9-8-17(12-23)19(22)11-18)20-10-16(7-6-14(20)2)21-15(3)13-25(4)24-21;1-4-25(17-8-7-16(11-22)18(21)10-17)19-9-15(6-5-13(19)2)20-14(3)12-23-24-20/h7-10,13-14,30H,4-6,11-12H2,1-3H3,(H,27,28);6-11H,5H2,1-4H3,(H,27,28);6-11H,5H2,1-4H3,(H,24,25);6-11,13H,5H2,1-4H3;5-10,12H,4H2,1-3H3,(H,23,24)
InChIKeyWOAHWVXSQDFCPW-UHFFFAOYSA-N
MW1946.46 g/mol
LogP28.44
Rot. Bonds24

About 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile

2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile (PubChem CID 165090107) has the molecular formula C108H109BrCl3F3N20O and a molecular weight of 1946.46 g/mol. Its IUPAC name is 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile
PubChem CID165090107
Molecular FormulaC108H109BrCl3F3N20O
Molecular Weight1946.46 g/mol
Exact Mass1942.73
IUPAC Name2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(c1ccc(C#N)c(Br)c1)c1cc(-c2c(C)n[nH]c2C)ccc1C.CCN(c1ccc(C#N)c(C(F)(F)F)c1)c1cc(-c2c(C)n[nH]c2C)ccc1C.CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2[nH]ncc2C)ccc1C.CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2nn(C)cc2C)ccc1C.Cc1ccc(-c2c(C)n[nH]c2C)cc1N(CCCCCO)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C24H27ClN4O.C22H21F3N4.C21H21BrN4.C21H21ClN4.C20H19ClN4/c1-16-7-8-19(24-17(2)27-28-18(24)3)13-23(16)29(11-5-4-6-12-30)21-10-9-20(15-26)22(25)14-21;1-5-29(18-9-8-17(12-26)19(11-18)22(23,24)25)20-10-16(7-6-13(20)2)21-14(3)27-28-15(21)4;1-5-26(18-9-8-17(12-23)19(22)11-18)20-10-16(7-6-13(20)2)21-14(3)24-25-15(21)4;1-5-26(18-9-8-17(12-23)19(22)11-18)20-10-16(7-6-14(20)2)21-15(3)13-25(4)24-21;1-4-25(17-8-7-16(11-22)18(21)10-17)19-9-15(6-5-13(19)2)20-14(3)12-23-24-20/h7-10,13-14,30H,4-6,11-12H2,1-3H3,(H,27,28);6-11H,5H2,1-4H3,(H,27,28);6-11H,5H2,1-4H3,(H,24,25);6-11,13H,5H2,1-4H3;5-10,12H,4H2,1-3H3,(H,23,24)
InChIKeyWOAHWVXSQDFCPW-UHFFFAOYSA-N
XLogP28.44
TPSA287.92 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.46
LogP ≤ 528.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N,2-dimethylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-5-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile
CID 167655374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile (CID 165090107) is 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile is CCN(c1ccc(C#N)c(Br)c1)c1cc(-c2c(C)n[nH]c2C)ccc1C.CCN(c1ccc(C#N)c(C(F)(F)F)c1)c1cc(-c2c(C)n[nH]c2C)ccc1C.CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2[nH]ncc2C)ccc1C.CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2nn(C)cc2C)ccc1C.Cc1ccc(-c2c(C)n[nH]c2C)cc1N(CCCCCO)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WOAHWVXSQDFCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O.C22H21F3N4.C21H21BrN4.C21H21ClN4.C20H19ClN4/c1-16-7-8-19(24-17(2)27-28-18(24)3)13-23(16)29(11-5-4-6-12-30)21-10-9-20(15-26)22(25)14-21;1-5-29(18-9-8-17(12-26)19(11-18)22(23,24)25)20-10-16(7-6-13(20)2)21-14(3)27-28-15(21)4;1-5-26(18-9-8-17(12-23)19(22)11-18)20-10-16(7-6-13(20)2)21-14(3)24-25-15(21)4;1-5-26(18-9-8-17(12-23)19(22)11-18)20-10-16(7-6-14(20)2)21-15(3)13-25(4)24-21;1-4-25(17-8-7-16(11-22)18(21)10-17)19-9-15(6-5-13(19)2)20-14(3)12-23-24-20/h7-10,13-14,30H,4-6,11-12H2,1-3H3,(H,27,28);6-11H,5H2,1-4H3,(H,27,28);6-11H,5H2,1-4H3,(H,24,25);6-11,13H,5H2,1-4H3;5-10,12H,4H2,1-3H3,(H,23,24).
What are the key properties of 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile?
2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1946.46 g/mol, XLogP of 28.44, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(1,4-dimethylpyrazol-3-yl)-N-ethyl-2-methylanilino]benzonitrile;2-chloro-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(5-hydroxypentyl)-2-methylanilino]benzonitrile;2-chloro-4-[N-ethyl-2-methyl-5-(4-methyl-1H-pyrazol-5-yl)anilino]benzonitrile;4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-ethyl-2-methylanilino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 165090107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).