6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one

C19H17F3N4O4 — CID 175266215

IUPAC6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
SMILESCOc1ccc2c(=O)n(C)nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C19H17F3N4O4/c1-10(11-6-12(19(20,21)22)8-13(7-11)26(28)29)23-17-16-9-14(30-3)4-5-15(16)18(27)25(2)24-17/h4-10H,1-3H3,(H,23,24)
InChIKeyJWMGNMOBTMWVDO-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.04
Rot. Bonds5

About 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one

6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one (PubChem CID 175266215) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one.

Molecular Properties

Compound Name6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
PubChem CID175266215
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
SMILESCOc1ccc2c(=O)n(C)nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C19H17F3N4O4/c1-10(11-6-12(19(20,21)22)8-13(7-11)26(28)29)23-17-16-9-14(30-3)4-5-15(16)18(27)25(2)24-17/h4-10H,1-3H3,(H,23,24)
InChIKeyJWMGNMOBTMWVDO-UHFFFAOYSA-N
XLogP4.04
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The IUPAC name of 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one (CID 175266215) is 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one.
What is the SMILES notation for 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The canonical SMILES for 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one is COc1ccc2c(=O)n(C)nc(NC(C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
The InChIKey is JWMGNMOBTMWVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-10(11-6-12(19(20,21)22)8-13(7-11)26(28)29)23-17-16-9-14(30-3)4-5-15(16)18(27)25(2)24-17/h4-10H,1-3H3,(H,23,24).
What are the key properties of 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one?
6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one has a molecular weight of 422.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one is sourced from PubChem (CID 175266215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).