(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine

C26H20Br2F2N6O2 — CID 158494567

IUPAC(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
SMILES[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H14BrFN4O.C11H6BrFN2O/c1-19-14-13(11-3-2-9(16)8-12(11)17)20-21(15(14)18)10-4-6-22-7-5-10;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h2-3,8,10H,4-7,18H2;3-5H,2H3/b;11-10+
InChIKeyHJCRXSMKQUIGKZ-AZQMUMGESA-N
MW646.29 g/mol
LogP7.28
Rot. Bonds4

About (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine

(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine (PubChem CID 158494567) has the molecular formula C26H20Br2F2N6O2 and a molecular weight of 646.29 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
PubChem CID158494567
Molecular FormulaC26H20Br2F2N6O2
Molecular Weight646.29 g/mol
Exact Mass644.00
IUPAC Name(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
SMILES[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H14BrFN4O.C11H6BrFN2O/c1-19-14-13(11-3-2-9(16)8-12(11)17)20-21(15(14)18)10-4-6-22-7-5-10;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h2-3,8,10H,4-7,18H2;3-5H,2H3/b;11-10+
InChIKeyHJCRXSMKQUIGKZ-AZQMUMGESA-N
XLogP7.28
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.29
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-Bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123172540
3-(4-Bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123531099
5-Amino-3-(4-bromophenyl)-1-(4-phenylmethoxycyclohexyl)pyrazole-4-carbonitrile
CID 129247796
(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol
CID 158545642
(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-propan-2-ylpyrazol-5-amine
CID 159037536
3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile
CID 159527256
3-(4-bromophenyl)-1-tert-butyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;tert-butylhydrazine
CID 160322849
(E)-3-(4-bromo-3-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 161204103
sodium;3-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]propan-1-ol;4-aminobutan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-bromopropan-1-ol;hydroxide
CID 161483470
sodium;1-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]-2-methylpropan-2-ol;4-amino-2-methylbutan-2-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;1-chloro-2-methylpropan-2-ol;hydroxide
CID 161552631
2-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]ethanol;3-aminopropan-1-ol;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile
CID 161752261
3-(4-bromophenyl)-1-cyclohexyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;cyclohexylhydrazine
CID 161835610

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
The IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine (CID 158494567) is (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine.
What is the SMILES notation for (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
The canonical SMILES for (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine is [C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCOCC2)c1N.
What is the InChIKey of (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
The InChIKey is HJCRXSMKQUIGKZ-AZQMUMGESA-N. The full InChI is InChI=1S/C15H14BrFN4O.C11H6BrFN2O/c1-19-14-13(11-3-2-9(16)8-12(11)17)20-21(15(14)18)10-4-6-22-7-5-10;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h2-3,8,10H,4-7,18H2;3-5H,2H3/b;11-10+.
What are the key properties of (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine?
(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine has a molecular weight of 646.29 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile;3-(4-bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine is sourced from PubChem (CID 158494567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).