(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

C24H18Br2F2N6O — CID 159037536

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C(C)C)c1N
InChIInChI=1S/C13H12BrFN4.C11H6BrFN2O/c1-7(2)19-13(16)12(17-3)11(18-19)9-5-4-8(14)6-10(9)15;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h4-7H,16H2,1-2H3;3-5H,2H3/b;11-10+
InChIKeyJVQHJJZSXPVDRD-AZQMUMGESA-N
MW604.25 g/mol
LogP7.51
Rot. Bonds4

About (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

(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 (PubChem CID 159037536) has the molecular formula C24H18Br2F2N6O and a molecular weight of 604.25 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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-5-amine
PubChem CID159037536
Molecular FormulaC24H18Br2F2N6O
Molecular Weight604.25 g/mol
Exact Mass601.99
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C(C)C)c1N
InChIInChI=1S/C13H12BrFN4.C11H6BrFN2O/c1-7(2)19-13(16)12(17-3)11(18-19)9-5-4-8(14)6-10(9)15;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h4-7H,16H2,1-2H3;3-5H,2H3/b;11-10+
InChIKeyJVQHJJZSXPVDRD-AZQMUMGESA-N
XLogP7.51
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.25
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-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
(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
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
1-bromo-3-methylbenzene;3-[(3-bromophenyl)methyl]-1-ethyl-4-isocyanopyrazol-5-amine;(E)-2-isocyano-3-methoxyprop-2-enenitrile
CID 160212041
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

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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-5-amine (CID 159037536) is (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.
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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-5-amine is [C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C(C)C)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-propan-2-ylpyrazol-5-amine?
The InChIKey is JVQHJJZSXPVDRD-AZQMUMGESA-N. The full InChI is InChI=1S/C13H12BrFN4.C11H6BrFN2O/c1-7(2)19-13(16)12(17-3)11(18-19)9-5-4-8(14)6-10(9)15;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h4-7H,16H2,1-2H3;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-propan-2-ylpyrazol-5-amine?
(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 has a molecular weight of 604.25 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 159037536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).