5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride

C52H45Br4ClF12N14O9 — CID 158571471

IUPAC5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride
SMILESC.C=C(C)C(=O)OC.C=Cc1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.CC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=NO1.Cl.NO.O=C(O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.O=C=O.O=Cc1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1
InChIInChI=1S/C14H12BrF3N4O.C11H7BrF3N3.C10H5BrF3N3O2.C10H5BrF3N3O.C5H8O2.CO2.CH4.ClH.H3NO/c1-13(2)6-10(21-23-13)9-5-11(14(16,17)18)22(20-9)12-4-3-8(15)7-19-12;1-2-8-5-9(11(13,14)15)18(17-8)10-4-3-7(12)6-16-10;11-5-1-2-8(15-4-5)17-7(10(12,13)14)3-6(16-17)9(18)19;11-6-1-2-9(15-4-6)17-8(10(12,13)14)3-7(5-18)16-17;1-4(2)5(6)7-3;2-1-3;;;1-2/h3-5,7H,6H2,1-2H3;2-6H,1H2;1-4H,(H,18,19);1-5H;1H2,2-3H3;;1H4;1H;2H,1H2
InChIKeyXPRVFZQNPDBJJX-UHFFFAOYSA-N
MW1593.07 g/mol
LogP13.80
Rot. Bonds9

About 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride

5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride (PubChem CID 158571471) has the molecular formula C52H45Br4ClF12N14O9 and a molecular weight of 1593.07 g/mol. Its IUPAC name is 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride
PubChem CID158571471
Molecular FormulaC52H45Br4ClF12N14O9
Molecular Weight1593.07 g/mol
Exact Mass1587.97
IUPAC Name5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride
SMILESC.C=C(C)C(=O)OC.C=Cc1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.CC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=NO1.Cl.NO.O=C(O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.O=C=O.O=Cc1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1
InChIInChI=1S/C14H12BrF3N4O.C11H7BrF3N3.C10H5BrF3N3O2.C10H5BrF3N3O.C5H8O2.CO2.CH4.ClH.H3NO/c1-13(2)6-10(21-23-13)9-5-11(14(16,17)18)22(20-9)12-4-3-8(15)7-19-12;1-2-8-5-9(11(13,14)15)18(17-8)10-4-3-7(12)6-16-10;11-5-1-2-8(15-4-5)17-7(10(12,13)14)3-6(16-17)9(18)19;11-6-1-2-9(15-4-6)17-8(10(12,13)14)3-7(5-18)16-17;1-4(2)5(6)7-3;2-1-3;;;1-2/h3-5,7H,6H2,1-2H3;2-6H,1H2;1-4H,(H,18,19);1-5H;1H2,2-3H3;;1H4;1H;2H,1H2
InChIKeyXPRVFZQNPDBJJX-UHFFFAOYSA-N
XLogP13.80
TPSA305.49 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.07
LogP ≤ 513.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride?
The IUPAC name of 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride (CID 158571471) is 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride.
What is the SMILES notation for 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride?
The canonical SMILES for 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride is C.C=C(C)C(=O)OC.C=Cc1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.CC1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)=NO1.Cl.NO.O=C(O)c1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.O=C=O.O=Cc1cc(C(F)(F)F)n(-c2ccc(Br)cn2)n1.
What is the InChIKey of 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride?
The InChIKey is XPRVFZQNPDBJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O.C11H7BrF3N3.C10H5BrF3N3O2.C10H5BrF3N3O.C5H8O2.CO2.CH4.ClH.H3NO/c1-13(2)6-10(21-23-13)9-5-11(14(16,17)18)22(20-9)12-4-3-8(15)7-19-12;1-2-8-5-9(11(13,14)15)18(17-8)10-4-3-7(12)6-16-10;11-5-1-2-8(15-4-5)17-7(10(12,13)14)3-6(16-17)9(18)19;11-6-1-2-9(15-4-6)17-8(10(12,13)14)3-7(5-18)16-17;1-4(2)5(6)7-3;2-1-3;;;1-2/h3-5,7H,6H2,1-2H3;2-6H,1H2;1-4H,(H,18,19);1-5H;1H2,2-3H3;;1H4;1H;2H,1H2.
What are the key properties of 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride?
5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride has a molecular weight of 1593.07 g/mol, XLogP of 13.80, 9 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-ethenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde;1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid;3-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]-5,5-dimethyl-4H-1,2-oxazole;carbon dioxide;hydroxylamine;methane;methyl 2-methylprop-2-enoate;hydrochloride is sourced from PubChem (CID 158571471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).