3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one

C70H93F12N17O2S3 — CID 160799916

IUPAC3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=S)CC(=O)c2ccccc2)n(CC(F)(F)F)n1.CC(C)(C)c1cc(CC(N)=S)n(CC(F)(F)F)n1.CC(C)(C)c1cc(N)n(CC(F)(F)F)n1.CCNN.Cc1cn(-c2ccc(-c3csc(Cc4cc(C(C)(C)C)nn4CC(F)(F)F)n3)cn2)cn1.[C-]#[N+]CC(=O)C(C)(C)C
InChIInChI=1S/C22H23F3N6S.C19H21F3N2OS.C11H16F3N3S.C9H14F3N3.C7H11NO.C2H8N2/c1-14-10-30(13-27-14)19-6-5-15(9-26-19)17-11-32-20(28-17)8-16-7-18(21(2,3)4)29-31(16)12-22(23,24)25;1-18(2,3)17-10-14(24(23-17)12-19(20,21)22)9-15(26)11-16(25)13-7-5-4-6-8-13;1-10(2,3)8-4-7(5-9(15)18)17(16-8)6-11(12,13)14;1-8(2,3)6-4-7(13)15(14-6)5-9(10,11)12;1-7(2,3)6(9)5-8-4;1-2-4-3/h5-7,9-11,13H,8,12H2,1-4H3;4-8,10H,9,11-12H2,1-3H3;4H,5-6H2,1-3H3,(H2,15,18);4H,5,13H2,1-3H3;5H2,1-3H3;4H,2-3H2,1H3
InChIKeySCYAYCJGNCFPER-UHFFFAOYSA-N
MW1528.81 g/mol
LogP16.16
Rot. Bonds17

About 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one

3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one (PubChem CID 160799916) has the molecular formula C70H93F12N17O2S3 and a molecular weight of 1528.81 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one
PubChem CID160799916
Molecular FormulaC70H93F12N17O2S3
Molecular Weight1528.81 g/mol
Exact Mass1527.67
IUPAC Name3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=S)CC(=O)c2ccccc2)n(CC(F)(F)F)n1.CC(C)(C)c1cc(CC(N)=S)n(CC(F)(F)F)n1.CC(C)(C)c1cc(N)n(CC(F)(F)F)n1.CCNN.Cc1cn(-c2ccc(-c3csc(Cc4cc(C(C)(C)C)nn4CC(F)(F)F)n3)cn2)cn1.[C-]#[N+]CC(=O)C(C)(C)C
InChIInChI=1S/C22H23F3N6S.C19H21F3N2OS.C11H16F3N3S.C9H14F3N3.C7H11NO.C2H8N2/c1-14-10-30(13-27-14)19-6-5-15(9-26-19)17-11-32-20(28-17)8-16-7-18(21(2,3)4)29-31(16)12-22(23,24)25;1-18(2,3)17-10-14(24(23-17)12-19(20,21)22)9-15(26)11-16(25)13-7-5-4-6-8-13;1-10(2,3)8-4-7(5-9(15)18)17(16-8)6-11(12,13)14;1-8(2,3)6-4-7(13)15(14-6)5-9(10,11)12;1-7(2,3)6(9)5-8-4;1-2-4-3/h5-7,9-11,13H,8,12H2,1-4H3;4-8,10H,9,11-12H2,1-3H3;4H,5-6H2,1-3H3,(H2,15,18);4H,5,13H2,1-3H3;5H2,1-3H3;4H,2-3H2,1H3
InChIKeySCYAYCJGNCFPER-UHFFFAOYSA-N
XLogP16.16
TPSA243.47 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.81
LogP ≤ 516.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one?
The IUPAC name of 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one (CID 160799916) is 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one.
What is the SMILES notation for 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one?
The canonical SMILES for 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one is CC(C)(C)c1cc(CC(=S)CC(=O)c2ccccc2)n(CC(F)(F)F)n1.CC(C)(C)c1cc(CC(N)=S)n(CC(F)(F)F)n1.CC(C)(C)c1cc(N)n(CC(F)(F)F)n1.CCNN.Cc1cn(-c2ccc(-c3csc(Cc4cc(C(C)(C)C)nn4CC(F)(F)F)n3)cn2)cn1.[C-]#[N+]CC(=O)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one?
The InChIKey is SCYAYCJGNCFPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6S.C19H21F3N2OS.C11H16F3N3S.C9H14F3N3.C7H11NO.C2H8N2/c1-14-10-30(13-27-14)19-6-5-15(9-26-19)17-11-32-20(28-17)8-16-7-18(21(2,3)4)29-31(16)12-22(23,24)25;1-18(2,3)17-10-14(24(23-17)12-19(20,21)22)9-15(26)11-16(25)13-7-5-4-6-8-13;1-10(2,3)8-4-7(5-9(15)18)17(16-8)6-11(12,13)14;1-8(2,3)6-4-7(13)15(14-6)5-9(10,11)12;1-7(2,3)6(9)5-8-4;1-2-4-3/h5-7,9-11,13H,8,12H2,1-4H3;4-8,10H,9,11-12H2,1-3H3;4H,5-6H2,1-3H3,(H2,15,18);4H,5,13H2,1-3H3;5H2,1-3H3;4H,2-3H2,1H3.
What are the key properties of 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one?
3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one has a molecular weight of 1528.81 g/mol, XLogP of 16.16, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-amine;2-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]ethanethioamide;2-[[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methyl]-4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazole;4-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-1-phenyl-3-sulfanylidenebutan-1-one;ethylhydrazine;1-isocyano-3,3-dimethylbutan-2-one is sourced from PubChem (CID 160799916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).