4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile

C96H82BrF9N20O27 — CID 158914971

IUPAC4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccco1.CCOC(=O)C(=O)CC(=O)c1ccco1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2ccco2)on1.Cc1cc(CBr)ccc1C#N.N#Cc1ccc(Cn2cc(N)cn2)cc1C(F)(F)F.N#Cc1ccc(Cn2cc(NC(=O)c3cc(-c4ccco4)on3)cn2)cc1C(F)(F)F.N#Cc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1C(F)(F)F.NO.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C20H12F3N5O3.C12H7F3N4O2.C12H9F3N4.C10H9NO4.C10H10O5.C9H8BrN.C8H5NO4.C6H10O4.C6H6O2.C3H3N3O2.H3NO/c21-20(22,23)15-6-12(3-4-13(15)8-24)10-28-11-14(9-25-28)26-19(29)16-7-18(31-27-16)17-2-1-5-30-17;13-12(14,15)11-3-8(1-2-9(11)4-16)6-18-7-10(5-17-18)19(20)21;13-12(14,15)11-3-8(1-2-9(11)4-16)6-19-7-10(17)5-18-19;1-2-13-10(12)7-6-9(15-11-7)8-4-3-5-14-8;1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9;1-7-4-8(5-10)2-3-9(7)6-11;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;1-3-9-5(7)6(8)10-4-2;1-5(7)6-3-2-4-8-6;7-6(8)3-1-4-5-2-3;1-2/h1-7,9,11H,10H2,(H,26,29);1-3,5,7H,6H2;1-3,5,7H,6,17H2;3-6H,2H2,1H3;3-5H,2,6H2,1H3;2-4H,5H2,1H3;1-4H,(H,10,11);3-4H2,1-2H3;2-4H,1H3;1-2H,(H,4,5);2H,1H2
InChIKeyJHCSXPVGXLHZPL-UHFFFAOYSA-N
MW2198.71 g/mol
LogP18.19
Rot. Bonds25

About 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile

4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 158914971) has the molecular formula C96H82BrF9N20O27 and a molecular weight of 2198.71 g/mol. Its IUPAC name is 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID158914971
Molecular FormulaC96H82BrF9N20O27
Molecular Weight2198.71 g/mol
Exact Mass2196.47
IUPAC Name4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1ccco1.CCOC(=O)C(=O)CC(=O)c1ccco1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2ccco2)on1.Cc1cc(CBr)ccc1C#N.N#Cc1ccc(Cn2cc(N)cn2)cc1C(F)(F)F.N#Cc1ccc(Cn2cc(NC(=O)c3cc(-c4ccco4)on3)cn2)cc1C(F)(F)F.N#Cc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1C(F)(F)F.NO.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1
InChIInChI=1S/C20H12F3N5O3.C12H7F3N4O2.C12H9F3N4.C10H9NO4.C10H10O5.C9H8BrN.C8H5NO4.C6H10O4.C6H6O2.C3H3N3O2.H3NO/c21-20(22,23)15-6-12(3-4-13(15)8-24)10-28-11-14(9-25-28)26-19(29)16-7-18(31-27-16)17-2-1-5-30-17;13-12(14,15)11-3-8(1-2-9(11)4-16)6-18-7-10(5-17-18)19(20)21;13-12(14,15)11-3-8(1-2-9(11)4-16)6-19-7-10(17)5-18-19;1-2-13-10(12)7-6-9(15-11-7)8-4-3-5-14-8;1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9;1-7-4-8(5-10)2-3-9(7)6-11;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;1-3-9-5(7)6(8)10-4-2;1-5(7)6-3-2-4-8-6;7-6(8)3-1-4-5-2-3;1-2/h1-7,9,11H,10H2,(H,26,29);1-3,5,7H,6H2;1-3,5,7H,6,17H2;3-6H,2H2,1H3;3-5H,2,6H2,1H3;2-4H,5H2,1H3;1-4H,(H,10,11);3-4H2,1-2H3;2-4H,1H3;1-2H,(H,4,5);2H,1H2
InChIKeyJHCSXPVGXLHZPL-UHFFFAOYSA-N
XLogP18.19
TPSA702.45 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds25
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002198.71
LogP ≤ 518.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

2-(bromomethyl)-4-fluoro-1-(trifluoromethyl)benzene;1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;[5-(furan-2-yl)-1,2-oxazol-3-yl] formate;4-nitro-1H-pyrazole
CID 157302481
5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride
CID 157460753
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methyl-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-amine;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 5-pyridin-2-yl-1,2-oxazole-3-carboxylate;5-methyl-4-nitro-1H-pyrazole;1-pyridin-2-ylethanone;bis(5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid)
CID 157652657
1-(bromomethyl)-2-(trifluoromethyl)benzene;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;1-[5-(furan-2-yl)-1,2-oxazol-3-yl]-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanone;4-nitro-1H-pyrazole;4-nitro-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole;1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-amine
CID 157896297
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-3-methyl-5-(trifluoromethyl)benzene;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole
CID 157910130
1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-4-nitropyrazole;1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine;N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(3H-furan-1-ium-3-ylium-5-yl)ethenolate;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanol;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;4-nitro-1H-pyrazole
CID 158014547
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;2-[1-[2,4-bis(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 158100515
1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-4-nitropyrazole;1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine;N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanol;1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone;4-nitro-1H-pyrazole
CID 158647845
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 158761160
1-butyl-4-nitropyrazole;1-butylpyrazol-4-amine;2-(1-butylpyrazol-4-yl)-1-[5-(furan-2-yl)-1,2-oxazol-3-yl]ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;4-nitro-1H-pyrazole;1,1,1-trifluoro-4-iodobutane
CID 158938796
5-acetyl-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide;5-acetyl-1,2-oxazole-3-carboxylic acid;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;bis(1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine);N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide;1-(bromomethyl)-2,4-bis(trifluoromethyl)benzene;4-nitro-1H-pyrazole;hydrochloride
CID 159018305
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-nitropyrazole;1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;1-bromo-3-methyl-5-(trifluoromethyl)benzene;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole
CID 159414196

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile (CID 158914971) is 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile is CC(=O)c1ccco1.CCOC(=O)C(=O)CC(=O)c1ccco1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2ccco2)on1.Cc1cc(CBr)ccc1C#N.N#Cc1ccc(Cn2cc(N)cn2)cc1C(F)(F)F.N#Cc1ccc(Cn2cc(NC(=O)c3cc(-c4ccco4)on3)cn2)cc1C(F)(F)F.N#Cc1ccc(Cn2cc([N+](=O)[O-])cn2)cc1C(F)(F)F.NO.O=C(O)c1cc(-c2ccco2)on1.O=[N+]([O-])c1cn[nH]c1.
What is the InChIKey of 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JHCSXPVGXLHZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O3.C12H7F3N4O2.C12H9F3N4.C10H9NO4.C10H10O5.C9H8BrN.C8H5NO4.C6H10O4.C6H6O2.C3H3N3O2.H3NO/c21-20(22,23)15-6-12(3-4-13(15)8-24)10-28-11-14(9-25-28)26-19(29)16-7-18(31-27-16)17-2-1-5-30-17;13-12(14,15)11-3-8(1-2-9(11)4-16)6-18-7-10(5-17-18)19(20)21;13-12(14,15)11-3-8(1-2-9(11)4-16)6-19-7-10(17)5-18-19;1-2-13-10(12)7-6-9(15-11-7)8-4-3-5-14-8;1-2-14-10(13)8(12)6-7(11)9-4-3-5-15-9;1-7-4-8(5-10)2-3-9(7)6-11;10-8(11)5-4-7(13-9-5)6-2-1-3-12-6;1-3-9-5(7)6(8)10-4-2;1-5(7)6-3-2-4-8-6;7-6(8)3-1-4-5-2-3;1-2/h1-7,9,11H,10H2,(H,26,29);1-3,5,7H,6H2;1-3,5,7H,6,17H2;3-6H,2H2,1H3;3-5H,2,6H2,1H3;2-4H,5H2,1H3;1-4H,(H,10,11);3-4H2,1-2H3;2-4H,1H3;1-2H,(H,4,5);2H,1H2.
What are the key properties of 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile?
4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 2198.71 g/mol, XLogP of 18.19, 25 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminopyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile;4-(bromomethyl)-2-methylbenzonitrile;N-[1-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide;diethyl oxalate;ethyl 4-(furan-2-yl)-2,4-dioxobutanoate;ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate;1-(furan-2-yl)ethanone;5-(furan-2-yl)-1,2-oxazole-3-carboxylic acid;hydroxylamine;4-nitro-1H-pyrazole;4-[(4-nitropyrazol-1-yl)methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158914971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).