ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate

C13H10Cl2N2O3 — CID 71743488

IUPACethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)cc1C=O
InChIInChI=1S/C13H10Cl2N2O3/c1-2-20-13(19)12-8(7-18)6-17(16-12)11-4-9(14)3-10(15)5-11/h3-7H,2H2,1H3
InChIKeyZXLBULFJWSZYOM-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.17
Rot. Bonds4

About ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate

ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate (PubChem CID 71743488) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
PubChem CID71743488
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Nameethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)cc1C=O
InChIInChI=1S/C13H10Cl2N2O3/c1-2-20-13(19)12-8(7-18)6-17(16-12)11-4-9(14)3-10(15)5-11/h3-7H,2H2,1H3
InChIKeyZXLBULFJWSZYOM-UHFFFAOYSA-N
XLogP3.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.17
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

ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 28811405
ethyl 1-(5-chloro-2-pyridinyl)-4-formylpyrazole-3-carboxylate
CID 58386067
ethyl 1-[4-(dimethylamino)phenyl]-4-formylpyrazole-3-carboxylate
CID 82362992
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
methyl 1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63951630
(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 28811169
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433
ethyl 4-hydroxy-1-(3,4,5-trimethoxyphenyl)pyrazole-3-carboxylate
CID 125039041
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63951631

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate (CID 71743488) is ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)cc1C=O.
What is the InChIKey of ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
The InChIKey is ZXLBULFJWSZYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-2-20-13(19)12-8(7-18)6-17(16-12)11-4-9(14)3-10(15)5-11/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate?
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate has a molecular weight of 313.14 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate is sourced from PubChem (CID 71743488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).