3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile

C26H20Br2F2N6O — CID 159527256

IUPAC3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCCC2)c1N
InChIInChI=1S/C15H14BrFN4.C11H6BrFN2O/c1-19-14-13(11-7-6-9(16)8-12(11)17)20-21(15(14)18)10-4-2-3-5-10;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h6-8,10H,2-5,18H2;3-5H,2H3/b;11-10+
InChIKeyMCNQXZIMQDZWRT-AZQMUMGESA-N
MW630.29 g/mol
LogP8.05
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile

3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile (PubChem CID 159527256) has the molecular formula C26H20Br2F2N6O and a molecular weight of 630.29 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile
PubChem CID159527256
Molecular FormulaC26H20Br2F2N6O
Molecular Weight630.29 g/mol
Exact Mass628.00
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCCC2)c1N
InChIInChI=1S/C15H14BrFN4.C11H6BrFN2O/c1-19-14-13(11-7-6-9(16)8-12(11)17)20-21(15(14)18)10-4-2-3-5-10;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h6-8,10H,2-5,18H2;3-5H,2H3/b;11-10+
InChIKeyMCNQXZIMQDZWRT-AZQMUMGESA-N
XLogP8.05
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.29
LogP ≤ 58.05
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'}

Analyze 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-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 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile?
The IUPAC name of 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) is 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile is [C-]#[N+]/C(C#N)=C(/OC)c1ccc(Br)cc1F.[C-]#[N+]c1c(-c2ccc(Br)cc2F)nn(C2CCCC2)c1N.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile?
The InChIKey is MCNQXZIMQDZWRT-AZQMUMGESA-N. The full InChI is InChI=1S/C15H14BrFN4.C11H6BrFN2O/c1-19-14-13(11-7-6-9(16)8-12(11)17)20-21(15(14)18)10-4-2-3-5-10;1-15-10(6-14)11(16-2)8-4-3-7(12)5-9(8)13/h6-8,10H,2-5,18H2;3-5H,2H3/b;11-10+.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile?
3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile has a molecular weight of 630.29 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine;(E)-3-(4-bromo-2-fluorophenyl)-2-isocyano-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 159527256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).