2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride

C42H42Br3Cl2F9N12O7S — CID 159600689

IUPAC2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride
SMILESCC(C)(CO)NC(=O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.CC(C)(N)CO.CC1(C)COC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=N1.O=C(O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.O=S(Cl)Cl
InChIInChI=1S/C14H14BrF3N4O2.C14H12BrF3N4O.C10H5BrF3N3O2.C4H11NO.Cl2OS/c1-13(2,7-23)20-12(24)9-5-10(14(16,17)18)22(21-9)11-4-3-8(15)6-19-11;1-13(2)7-23-12(20-13)9-5-10(14(16,17)18)22(21-9)11-4-3-8(15)6-19-11;11-5-1-2-8(15-4-5)17-7(10(12,13)14)3-6(16-17)9(18)19;1-4(2,5)3-6;1-4(2)3/h3-6,23H,7H2,1-2H3,(H,20,24);3-6H,7H2,1-2H3;1-4H,(H,18,19);6H,3,5H2,1-2H3;
InChIKeyMLLAFAFRCWBGHG-UHFFFAOYSA-N
MW1340.54 g/mol
LogP9.66
Rot. Bonds9

About 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride

2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride (PubChem CID 159600689) has the molecular formula C42H42Br3Cl2F9N12O7S and a molecular weight of 1340.54 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride.

Molecular Properties

Compound Name2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride
PubChem CID159600689
Molecular FormulaC42H42Br3Cl2F9N12O7S
Molecular Weight1340.54 g/mol
Exact Mass1335.98
IUPAC Name2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride
SMILESCC(C)(CO)NC(=O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.CC(C)(N)CO.CC1(C)COC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=N1.O=C(O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.O=S(Cl)Cl
InChIInChI=1S/C14H14BrF3N4O2.C14H12BrF3N4O.C10H5BrF3N3O2.C4H11NO.Cl2OS/c1-13(2,7-23)20-12(24)9-5-10(14(16,17)18)22(21-9)11-4-3-8(15)6-19-11;1-13(2)7-23-12(20-13)9-5-10(14(16,17)18)22(21-9)11-4-3-8(15)6-19-11;11-5-1-2-8(15-4-5)17-7(10(12,13)14)3-6(16-17)9(18)19;1-4(2,5)3-6;1-4(2)3/h3-6,23H,7H2,1-2H3,(H,20,24);3-6H,7H2,1-2H3;1-4H,(H,18,19);6H,3,5H2,1-2H3;
InChIKeyMLLAFAFRCWBGHG-UHFFFAOYSA-N
XLogP9.66
TPSA263.67 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.54
LogP ≤ 59.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride?
The IUPAC name of 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride (CID 159600689) is 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride.
What is the SMILES notation for 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride?
The canonical SMILES for 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride is CC(C)(CO)NC(=O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.CC(C)(N)CO.CC1(C)COC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=N1.O=C(O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.O=S(Cl)Cl.
What is the InChIKey of 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride?
The InChIKey is MLLAFAFRCWBGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O2.C14H12BrF3N4O.C10H5BrF3N3O2.C4H11NO.Cl2OS/c1-13(2,7-23)20-12(24)9-5-10(14(16,17)18)22(21-9)11-4-3-8(15)6-19-11;1-13(2)7-23-12(20-13)9-5-10(14(16,17)18)22(21-9)11-4-3-8(15)6-19-11;11-5-1-2-8(15-4-5)17-7(10(12,13)14)3-6(16-17)9(18)19;1-4(2,5)3-6;1-4(2)3/h3-6,23H,7H2,1-2H3,(H,20,24);3-6H,7H2,1-2H3;1-4H,(H,18,19);6H,3,5H2,1-2H3;.
What are the key properties of 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride?
2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride has a molecular weight of 1340.54 g/mol, XLogP of 9.66, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropan-1-ol;1-(5-bromo-2-pyridinyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;2-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-4,4-dimethyl-5H-1,3-oxazole;thionyl dichloride is sourced from PubChem (CID 159600689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).