ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate

C15H13ClFN3O2 — CID 18326242

IUPACethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN3O2/c1-4-22-15(21)9-5-10(12(17)6-11(9)16)14-8(2)13(7-18)20(3)19-14/h5-6H,4H2,1-3H3
InChIKeyFDJOLFPSEHVVJN-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.24
Rot. Bonds3

About ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate

ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate (PubChem CID 18326242) has the molecular formula C15H13ClFN3O2 and a molecular weight of 321.74 g/mol. Its IUPAC name is ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
PubChem CID18326242
Molecular FormulaC15H13ClFN3O2
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Nameethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN3O2/c1-4-22-15(21)9-5-10(12(17)6-11(9)16)14-8(2)13(7-18)20(3)19-14/h5-6H,4H2,1-3H3
InChIKeyFDJOLFPSEHVVJN-UHFFFAOYSA-N
XLogP3.24
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fluazolate
CID 3083545
4-Bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol
CID 448564
Ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
CID 102591424
[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 4-chlorobenzenecarboxylate
CID 1477013
2-Chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoic Acid
CID 10871001
2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15334490
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-fluorobenzoic acid, 1-methylethyl ester
CID 15334491
methyl 2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoate
CID 15671960
Methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
CID 15672262
Ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
CID 15672263
Ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
CID 15672310
2,4-Dichloro-5-(5-difluoromethoxy-4-fluoro-1-methyl-1H-pyrazol-3-yl)benzoic acid
CID 15672382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate (CID 18326242) is ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate is CCOC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The InChIKey is FDJOLFPSEHVVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O2/c1-4-22-15(21)9-5-10(12(17)6-11(9)16)14-8(2)13(7-18)20(3)19-14/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate has a molecular weight of 321.74 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate is sourced from PubChem (CID 18326242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).