ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate

C14H12Cl2N2O3 — CID 28811433

IUPACethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)cc1C(C)=O
InChIInChI=1S/C14H12Cl2N2O3/c1-3-21-14(20)13-10(8(2)19)7-18(17-13)12-5-4-9(15)6-11(12)16/h4-7H,3H2,1-2H3
InChIKeyBIZXHUOOXTUFKJ-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.56
Rot. Bonds4

About ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate

ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate (PubChem CID 28811433) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
PubChem CID28811433
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Nameethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)cc1C(C)=O
InChIInChI=1S/C14H12Cl2N2O3/c1-3-21-14(20)13-10(8(2)19)7-18(17-13)12-5-4-9(15)6-11(12)16/h4-7H,3H2,1-2H3
InChIKeyBIZXHUOOXTUFKJ-UHFFFAOYSA-N
XLogP3.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
CID 28811414
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate
CID 3589679
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 43324452
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 71743488
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 163320560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate (CID 28811433) is ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)cc1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
The InChIKey is BIZXHUOOXTUFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-3-21-14(20)13-10(8(2)19)7-18(17-13)12-5-4-9(15)6-11(12)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate?
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 28811433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).