methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate

C23H20N6O4 — CID 171617520

IUPACmethyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)OC)c(OC)c2)cc1
InChIInChI=1S/C23H20N6O4/c1-4-18(30)27-15-8-5-13(6-9-15)20-19(21-22(24)25-12-26-29(21)28-20)14-7-10-16(23(31)33-3)17(11-14)32-2/h4-12H,1H2,2-3H3,(H,27,30)(H2,24,25,26)
InChIKeyZEUAHDJKSSGRQH-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.96
Rot. Bonds6

About methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate

methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate (PubChem CID 171617520) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate
PubChem CID171617520
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Namemethyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate
SMILESC=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)OC)c(OC)c2)cc1
InChIInChI=1S/C23H20N6O4/c1-4-18(30)27-15-8-5-13(6-9-15)20-19(21-22(24)25-12-26-29(21)28-20)14-7-10-16(23(31)33-3)17(11-14)32-2/h4-12H,1H2,2-3H3,(H,27,30)(H2,24,25,26)
InChIKeyZEUAHDJKSSGRQH-UHFFFAOYSA-N
XLogP2.96
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617450
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide
CID 171617828
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide
CID 171617755
N-[4-[4-amino-5-[3-methoxy-4-(1-methylimidazole-2-carbonyl)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617647
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-cyclobutyl-2-methoxy-N-methylbenzamide
CID 171617455
N-[4-[4-amino-5-(3-methoxy-4-pyrimidin-2-yloxyphenyl)pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853310
4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592546
4-[4-amino-6-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592521
N-[4-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853203
4-[4-amino-6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 171617519
4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-methylpropyl)benzamide
CID 171853343
N-[4-[4-amino-5-[3-fluoro-4-[methyl-(4-methylpyrimidin-2-yl)amino]phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171617754

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate (CID 171617520) is methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc(C(=O)OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate?
The InChIKey is ZEUAHDJKSSGRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-4-18(30)27-15-8-5-13(6-9-15)20-19(21-22(24)25-12-26-29(21)28-20)14-7-10-16(23(31)33-3)17(11-14)32-2/h4-12H,1H2,2-3H3,(H,27,30)(H2,24,25,26).
What are the key properties of methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate?
methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate has a molecular weight of 444.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxybenzoate is sourced from PubChem (CID 171617520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).