2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole

C32H32Br2N8O2 — CID 172952812

IUPAC2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole
SMILESC=C(C)c1cc(C)nn1C.Cc1cc(C2(C)CC(c3ccc(Br)c(C#N)c3)=NO2)n(C)n1.N#Cc1cc(/C=N/O)ccc1Br
InChIInChI=1S/C16H15BrN4O.C8H5BrN2O.C8H12N2/c1-10-6-15(21(3)19-10)16(2)8-14(20-22-16)11-4-5-13(17)12(7-11)9-18;9-8-2-1-6(5-11-12)3-7(8)4-10;1-6(2)8-5-7(3)9-10(8)4/h4-7H,8H2,1-3H3;1-3,5,12H;5H,1H2,2-4H3/b;11-5+;
InChIKeyOAKOTUDGPXTZIB-WTWQZTQQSA-N
MW720.47 g/mol
LogP7.29
Rot. Bonds4

About 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole

2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole (PubChem CID 172952812) has the molecular formula C32H32Br2N8O2 and a molecular weight of 720.47 g/mol. Its IUPAC name is 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole.

Molecular Properties

Compound Name2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole
PubChem CID172952812
Molecular FormulaC32H32Br2N8O2
Molecular Weight720.47 g/mol
Exact Mass718.10
IUPAC Name2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole
SMILESC=C(C)c1cc(C)nn1C.Cc1cc(C2(C)CC(c3ccc(Br)c(C#N)c3)=NO2)n(C)n1.N#Cc1cc(/C=N/O)ccc1Br
InChIInChI=1S/C16H15BrN4O.C8H5BrN2O.C8H12N2/c1-10-6-15(21(3)19-10)16(2)8-14(20-22-16)11-4-5-13(17)12(7-11)9-18;9-8-2-1-6(5-11-12)3-7(8)4-10;1-6(2)8-5-7(3)9-10(8)4/h4-7H,8H2,1-3H3;1-3,5,12H;5H,1H2,2-4H3/b;11-5+;
InChIKeyOAKOTUDGPXTZIB-WTWQZTQQSA-N
XLogP7.29
TPSA137.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.47
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole?
The IUPAC name of 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole (CID 172952812) is 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole.
What is the SMILES notation for 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole?
The canonical SMILES for 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole is C=C(C)c1cc(C)nn1C.Cc1cc(C2(C)CC(c3ccc(Br)c(C#N)c3)=NO2)n(C)n1.N#Cc1cc(/C=N/O)ccc1Br.
What is the InChIKey of 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole?
The InChIKey is OAKOTUDGPXTZIB-WTWQZTQQSA-N. The full InChI is InChI=1S/C16H15BrN4O.C8H5BrN2O.C8H12N2/c1-10-6-15(21(3)19-10)16(2)8-14(20-22-16)11-4-5-13(17)12(7-11)9-18;9-8-2-1-6(5-11-12)3-7(8)4-10;1-6(2)8-5-7(3)9-10(8)4/h4-7H,8H2,1-3H3;1-3,5,12H;5H,1H2,2-4H3/b;11-5+;.
What are the key properties of 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole?
2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole has a molecular weight of 720.47 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole is sourced from PubChem (CID 172952812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).