ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate

C13H10Cl2F2N2O2 — CID 63235195

IUPACethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)c(Cl)c2)c1C(F)F
InChIInChI=1S/C13H10Cl2F2N2O2/c1-2-21-13(20)8-6-18-19(11(8)12(16)17)7-3-4-9(14)10(15)5-7/h3-6,12H,2H2,1H3
InChIKeyBSJJTKWFWUWUED-UHFFFAOYSA-N
MW335.14 g/mol
LogP4.29
Rot. Bonds4

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

ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 63235195) has the molecular formula C13H10Cl2F2N2O2 and a molecular weight of 335.14 g/mol. Its IUPAC name is ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID63235195
Molecular FormulaC13H10Cl2F2N2O2
Molecular Weight335.14 g/mol
Exact Mass334.01
IUPAC Nameethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Cl)c(Cl)c2)c1C(F)F
InChIInChI=1S/C13H10Cl2F2N2O2/c1-2-21-13(20)8-6-18-19(11(8)12(16)17)7-3-4-9(14)10(15)5-7/h3-6,12H,2H2,1H3
InChIKeyBSJJTKWFWUWUED-UHFFFAOYSA-N
XLogP4.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
CID 21289675
ethyl 5-chloro-1-(3-ethylphenyl)pyrazole-4-carboxylate
CID 21289696
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
ethyl 5-(difluoromethyl)-1-(3-methyl-5-nitroimidazol-4-yl)pyrazole-4-carboxylate
CID 75533432
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
CID 170994647

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate (CID 63235195) is ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Cl)c(Cl)c2)c1C(F)F.
What is the InChIKey of ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BSJJTKWFWUWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F2N2O2/c1-2-21-13(20)8-6-18-19(11(8)12(16)17)7-3-4-9(14)10(15)5-7/h3-6,12H,2H2,1H3.
What are the key properties of ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 335.14 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 63235195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).