2-amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
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Basic information
- CAS
304867-97-8- Standard SMILES
COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1- InChIKey
MOUIBJBYHBPEQG-UHFFFAOYSA-N- Molecular formula
- C21H19N5O5
- Average molar mass
- 421.4 g/mol
- Monoisotopic mass
- 421.13861872
Names & identifiers
- Preferred name
- 2-amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- IUPAC
- 2-amino-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
- English name
- 2-amino-4-[3-({4-nitro-1H-pyrazol-1-yl}methyl)-4-methoxyphenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
- Molecular formula
- C21H19N5O5
- Molecular weight
- 421.41
Names & synonyms
304867-97-82-amino-4-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile2-Amino-4-(4-methoxy-3-((4-nitro-1H-pyrazol-1-yl)methyl)phenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile2-amino-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrileOprea1_870444MLS000587523CHEMBL1865186HMS2604J14STK957275AKOS003982316RS-01392-amino-4-[3-({4-nitro-1H-pyrazol-1-yl}methyl)-4-methoxyphenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
Show more names
4H-1-Benzopyran-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro-4-[4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl]-5-oxo-
SMR000211553ST006825CS-0323704AB00544820-05AK-968/120210662-Amino-4-[4-methoxy-3-(4-nitro-pyrazol-1-ylmethyl)-phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile2-amino-4-{4-methoxy-3-[(4-nitropyrazolyl)methyl]phenyl}-5-oxo-4H-6,7,8-trihyd rochromene-3-carbonitrile
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 869
Physicochemical properties
- Boiling point
- 742.2 · 742.2±60.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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