3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile

C124H104Cl8F7N31O2 — CID 160565758

IUPAC3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCN1CCN(c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1c(F)c(F)c2c(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)c[nH]c2c1F.Cc1ccc(-c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1.Cn1nc(C(F)(F)F)c(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c1Cl.N#Cc1c(NCc2[nH]c(-c3ccccc3)nc2Cl)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN6.C23H19ClN4O.C21H16Cl2N6.C21H15ClF3N5.C19H16ClFN4O.C17H13Cl2F3N6/c1-29-9-11-30(12-10-29)20-7-5-17(6-8-20)16-26-23-21(15-25)22(27-28-23)14-18-3-2-4-19(24)13-18;1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16;22-15-8-4-5-13(9-15)10-17-16(11-24)21(29-28-17)25-12-18-19(23)27-20(26-18)14-6-2-1-3-7-14;1-10-17(23)19(25)16-12(8-27-20(16)18(10)24)9-28-21-14(7-26)15(29-30-21)6-11-3-2-4-13(22)5-11;1-26-18-6-5-13(8-16(18)21)11-23-19-15(10-22)17(24-25-19)9-12-3-2-4-14(20)7-12;1-28-15(19)12(14(27-28)17(20,21)22)8-24-16-11(7-23)13(25-26-16)6-9-3-2-4-10(18)5-9/h2-8,13H,9-12,14,16H2,1H3,(H2,26,27,28);2-11H,12,14H2,1H3,(H2,26,27,28);1-9H,10,12H2,(H,26,27)(H2,25,28,29);2-5,8,27H,6,9H2,1H3,(H2,28,29,30);2-8H,9,11H2,1H3,(H2,23,24,25);2-5H,6,8H2,1H3,(H2,24,25,26)
InChIKeyQZWZWNZRLHROFM-UHFFFAOYSA-N
MW2477.02 g/mol
LogP28.95
Rot. Bonds34

About 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile

3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 160565758) has the molecular formula C124H104Cl8F7N31O2 and a molecular weight of 2477.02 g/mol. Its IUPAC name is 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID160565758
Molecular FormulaC124H104Cl8F7N31O2
Molecular Weight2477.02 g/mol
Exact Mass2471.64
IUPAC Name3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESCN1CCN(c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1c(F)c(F)c2c(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)c[nH]c2c1F.Cc1ccc(-c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1.Cn1nc(C(F)(F)F)c(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c1Cl.N#Cc1c(NCc2[nH]c(-c3ccccc3)nc2Cl)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN6.C23H19ClN4O.C21H16Cl2N6.C21H15ClF3N5.C19H16ClFN4O.C17H13Cl2F3N6/c1-29-9-11-30(12-10-29)20-7-5-17(6-8-20)16-26-23-21(15-25)22(27-28-23)14-18-3-2-4-19(24)13-18;1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16;22-15-8-4-5-13(9-15)10-17-16(11-24)21(29-28-17)25-12-18-19(23)27-20(26-18)14-6-2-1-3-7-14;1-10-17(23)19(25)16-12(8-27-20(16)18(10)24)9-28-21-14(7-26)15(29-30-21)6-11-3-2-4-13(22)5-11;1-26-18-6-5-13(8-16(18)21)11-23-19-15(10-22)17(24-25-19)9-12-3-2-4-14(20)7-12;1-28-15(19)12(14(27-28)17(20,21)22)8-24-16-11(7-23)13(25-26-16)6-9-3-2-4-10(18)5-9/h2-8,13H,9-12,14,16H2,1H3,(H2,26,27,28);2-11H,12,14H2,1H3,(H2,26,27,28);1-9H,10,12H2,(H,26,27)(H2,25,28,29);2-5,8,27H,6,9H2,1H3,(H2,28,29,30);2-8H,9,11H2,1H3,(H2,23,24,25);2-5H,6,8H2,1H3,(H2,24,25,26)
InChIKeyQZWZWNZRLHROFM-UHFFFAOYSA-N
XLogP28.95
TPSA478.14 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002477.02
LogP ≤ 528.95
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile with MolForge

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Related Compounds

3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[[5-chloro-1-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,6,7-trifluoro-5-methyl-3H-benzimidazol-1-ium-1-yl)methylamino]-1H-pyrazole-4-carbonitrile
CID 157515684
3-[[4-(benzimidazol-1-yl)phenyl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile
CID 157788535
3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(5-chloro-2-phenyl-1H-imidazol-4-yl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[3-(dimethylamino)-5-methoxy-4-methylphenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-4-carbonitrile
CID 160632250
3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(1-methylpiperidin-4-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile
CID 161911691
4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 158374217
3-[(5-chloro-2-phenyl-1H-imidazol-4-yl)methylideneamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[3-(dimethylamino)-5-methoxy-4-methylphenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile
CID 159546785
benzyl 3-tert-butylbenzoate;4-tert-butylaniline;1-tert-butyl-3-chloro-2-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;1-tert-butyl-3,5-dichlorobenzene;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1H-imidazole;1-tert-butyl-3-(2-methoxyethoxy)benzene;3-tert-butyl-N-(2-methoxyethyl)benzamide;4-tert-butyl-1-[(4-methoxyphenyl)methyl]imidazole;2-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylimidazole;bis(2-(3-tert-butylphenoxy)-N,N-dimethylethanamine);3-tert-butyl-2H-pyrazolo[3,4-b]pyridine;4-tert-butylpyridine
CID 167545267

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile (CID 160565758) is 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile is CN1CCN(c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)CC1.COc1ccc(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)cc1F.Cc1c(F)c(F)c2c(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)c[nH]c2c1F.Cc1ccc(-c2ccc(CNc3n[nH]c(Cc4cccc(Cl)c4)c3C#N)o2)cc1.Cn1nc(C(F)(F)F)c(CNc2n[nH]c(Cc3cccc(Cl)c3)c2C#N)c1Cl.N#Cc1c(NCc2[nH]c(-c3ccccc3)nc2Cl)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is QZWZWNZRLHROFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6.C23H19ClN4O.C21H16Cl2N6.C21H15ClF3N5.C19H16ClFN4O.C17H13Cl2F3N6/c1-29-9-11-30(12-10-29)20-7-5-17(6-8-20)16-26-23-21(15-25)22(27-28-23)14-18-3-2-4-19(24)13-18;1-15-5-7-17(8-6-15)22-10-9-19(29-22)14-26-23-20(13-25)21(27-28-23)12-16-3-2-4-18(24)11-16;22-15-8-4-5-13(9-15)10-17-16(11-24)21(29-28-17)25-12-18-19(23)27-20(26-18)14-6-2-1-3-7-14;1-10-17(23)19(25)16-12(8-27-20(16)18(10)24)9-28-21-14(7-26)15(29-30-21)6-11-3-2-4-13(22)5-11;1-26-18-6-5-13(8-16(18)21)11-23-19-15(10-22)17(24-25-19)9-12-3-2-4-14(20)7-12;1-28-15(19)12(14(27-28)17(20,21)22)8-24-16-11(7-23)13(25-26-16)6-9-3-2-4-10(18)5-9/h2-8,13H,9-12,14,16H2,1H3,(H2,26,27,28);2-11H,12,14H2,1H3,(H2,26,27,28);1-9H,10,12H2,(H,26,27)(H2,25,28,29);2-5,8,27H,6,9H2,1H3,(H2,28,29,30);2-8H,9,11H2,1H3,(H2,23,24,25);2-5H,6,8H2,1H3,(H2,24,25,26).
What are the key properties of 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile?
3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 2477.02 g/mol, XLogP of 28.95, 34 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 160565758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).