methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate

C15H12Cl2F3N3O3 — CID 54472339

IUPACmethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)C1=CN(C)C
InChIInChI=1S/C15H12Cl2F3N3O3/c1-22(2)6-8-11(14(25)26-3)21-23(13(8)24)12-9(16)4-7(5-10(12)17)15(18,19)20/h4-6H,1-3H3
InChIKeyXJFBPLBZJYDTOS-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.33
Rot. Bonds3

About methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate

methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate (PubChem CID 54472339) has the molecular formula C15H12Cl2F3N3O3 and a molecular weight of 410.18 g/mol. Its IUPAC name is methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate
PubChem CID54472339
Molecular FormulaC15H12Cl2F3N3O3
Molecular Weight410.18 g/mol
Exact Mass409.02
IUPAC Namemethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)C1=CN(C)C
InChIInChI=1S/C15H12Cl2F3N3O3/c1-22(2)6-8-11(14(25)26-3)21-23(13(8)24)12-9(16)4-7(5-10(12)17)15(18,19)20/h4-6H,1-3H3
InChIKeyXJFBPLBZJYDTOS-UHFFFAOYSA-N
XLogP3.33
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
CID 14231344
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 14280199
methyl 6-chloro-4-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]-3-oxopyrazine-2-carboxylate
CID 19915812
methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 87286939
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 54173610
methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
CID 176895337
methyl 3-chloro-6-[2-chloro-4-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxylate
CID 142574271
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate
CID 54469910
methyl 3-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549842
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate?
The IUPAC name of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate (CID 54472339) is methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate is COC(=O)C1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)C1=CN(C)C.
What is the InChIKey of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate?
The InChIKey is XJFBPLBZJYDTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3O3/c1-22(2)6-8-11(14(25)26-3)21-23(13(8)24)12-9(16)4-7(5-10(12)17)15(18,19)20/h4-6H,1-3H3.
What are the key properties of methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate?
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate has a molecular weight of 410.18 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-oxopyrazole-3-carboxylate is sourced from PubChem (CID 54472339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).