ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate

C12H9Cl2FN2O2 — CID 170994647

IUPACethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(Cl)c2F)c1Cl
InChIInChI=1S/C12H9Cl2FN2O2/c1-2-19-12(18)7-6-16-17(11(7)14)9-5-3-4-8(13)10(9)15/h3-6H,2H2,1H3
InChIKeySKZIOWBGXCJGQU-UHFFFAOYSA-N
MW303.12 g/mol
LogP3.49
Rot. Bonds3

About ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate

ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 170994647) has the molecular formula C12H9Cl2FN2O2 and a molecular weight of 303.12 g/mol. Its IUPAC name is ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
PubChem CID170994647
Molecular FormulaC12H9Cl2FN2O2
Molecular Weight303.12 g/mol
Exact Mass302.00
IUPAC Nameethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(Cl)c2F)c1Cl
InChIInChI=1S/C12H9Cl2FN2O2/c1-2-19-12(18)7-6-16-17(11(7)14)9-5-3-4-8(13)10(9)15/h3-6H,2H2,1H3
InChIKeySKZIOWBGXCJGQU-UHFFFAOYSA-N
XLogP3.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255453
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ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
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ethyl 5-chloro-1-(3-ethylphenyl)pyrazole-4-carboxylate
CID 21289696
ethyl 5-chloro-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 19839439
1-[1-(3-chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]-2-propylpentan-1-one
CID 134597036
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
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CID 79150341

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate (CID 170994647) is ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(Cl)c2F)c1Cl.
What is the InChIKey of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is SKZIOWBGXCJGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O2/c1-2-19-12(18)7-6-16-17(11(7)14)9-5-3-4-8(13)10(9)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate?
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 303.12 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 170994647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).