methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate

C17H11F3N2O2 — CID 102221736

IUPACmethyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate
SMILESCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H11F3N2O2/c1-24-16(23)15-13-8-3-2-7-12(13)14(21-22-15)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3
InChIKeyRQMWCTJHGMKPGE-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.10
Rot. Bonds2

About methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate

methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate (PubChem CID 102221736) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate
PubChem CID102221736
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate
SMILESCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C17H11F3N2O2/c1-24-16(23)15-13-8-3-2-7-12(13)14(21-22-15)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3
InChIKeyRQMWCTJHGMKPGE-UHFFFAOYSA-N
XLogP4.10
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate 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

Methyl benzo[c]cinnoline-2-carboxylate
CID 617167
Methyl 4-chlorophthalazine-1-carboxylate
CID 131389157
Methyl 6-(4-fluorophenyl)-4-methylpyridazine-3-carboxylate
CID 15274286
Dimethyl 4-phenylpyridazine-3,6-dicarboxylate
CID 14744314
Dimethyl phthalazine-1,4-dicarboxylate
CID 15566087
Dimethyl 2,8-dimethyl-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate
CID 42638863
Dimethyl 12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene-11,14-dicarboxylate
CID 42639041
Methyl 6-phenylpyridazine-3-carboxylate
CID 11769839
Ethyl cinnoline-3-carboxylate
CID 12422073
Methyl 5-methyl-6-phenylpyridazine-3-carboxylate
CID 15274284
(Methoxycarbonyl)cinnoline
CID 116988000
Ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate
CID 122389397

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate (CID 102221736) is methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate is COC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate?
The InChIKey is RQMWCTJHGMKPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c1-24-16(23)15-13-8-3-2-7-12(13)14(21-22-15)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate?
methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate is sourced from PubChem (CID 102221736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).