methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate

C12H8Cl2N2O3 — CID 94712373

IUPACmethyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1C=O
InChIInChI=1S/C12H8Cl2N2O3/c1-19-12(18)11-7(6-17)5-16(15-11)8-2-3-9(13)10(14)4-8/h2-6H,1H3
InChIKeyPSUBWMYHADYOLJ-UHFFFAOYSA-N
MW299.11 g/mol
LogP2.78
Rot. Bonds3

About methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate

methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate (PubChem CID 94712373) has the molecular formula C12H8Cl2N2O3 and a molecular weight of 299.11 g/mol. Its IUPAC name is methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
PubChem CID94712373
Molecular FormulaC12H8Cl2N2O3
Molecular Weight299.11 g/mol
Exact Mass297.99
IUPAC Namemethyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1C=O
InChIInChI=1S/C12H8Cl2N2O3/c1-19-12(18)11-7(6-17)5-16(15-11)8-2-3-9(13)10(14)4-8/h2-6H,1H3
InChIKeyPSUBWMYHADYOLJ-UHFFFAOYSA-N
XLogP2.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
CID 705932
methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107617183
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
CID 95909870
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 71743488
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 28811405
ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate
CID 82362992
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607583
1-(3-chloro-4-methylphenyl)-4-formamidopyrazole-3-carboxamide
CID 143035594

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate (CID 94712373) is methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1C=O.
What is the InChIKey of methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
The InChIKey is PSUBWMYHADYOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3/c1-19-12(18)11-7(6-17)5-16(15-11)8-2-3-9(13)10(14)4-8/h2-6H,1H3.
What are the key properties of methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate has a molecular weight of 299.11 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate is sourced from PubChem (CID 94712373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).