ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate

C13H10ClN3O2 — CID 139219590

IUPACethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C13H10ClN3O2/c1-2-19-13(18)11-10(8-15)12(14)17(16-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyPARZEIBRKOFHPK-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.57
Rot. Bonds3

About ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate

ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate (PubChem CID 139219590) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate
PubChem CID139219590
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Nameethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(Cl)c1C#N
InChIInChI=1S/C13H10ClN3O2/c1-2-19-13(18)11-10(8-15)12(14)17(16-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3
InChIKeyPARZEIBRKOFHPK-UHFFFAOYSA-N
XLogP2.57
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-chloro-4-[(methoxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate
CID 9631452
1H-Pyrazole-3-carboxylic acid, 4-acetyl-5-methyl-1-phenyl-, ethyl ester
CID 830638
Ethyl 1-(4-chlorobenzyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2746532
methyl 5-chloro-4-({[(4-methylbenzyl)oxy]imino}methyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 9635157
methyl 5-chloro-4-[(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate
CID 9560024
ethyl 4-cyano-1-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 1479401
ethyl 4-amino-5-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 893054
ethyl 4-acetyl-1-(3-chlorophenyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 1237111
Methyl 4-amino-1-(3-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162649622
Ethyl 3-methyl-1-phenylpyrazole-5-carboxylate
CID 2746772
Cyanomethyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 2567476
Ethyl 1-(2-cyano-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 2726195

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate (CID 139219590) is ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(Cl)c1C#N.
What is the InChIKey of ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate?
The InChIKey is PARZEIBRKOFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-2-19-13(18)11-10(8-15)12(14)17(16-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate?
ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate has a molecular weight of 275.70 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-cyano-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 139219590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).