ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate

C13H11Cl2N3O3 — CID 1481364

IUPACethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)9-6-17-18(11(9)16)12(19)8-4-3-7(14)5-10(8)15/h3-6H,2,16H2,1H3
InChIKeySBZSJPGBFWYKFP-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.64
Rot. Bonds3

About ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate (PubChem CID 1481364) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate
PubChem CID1481364
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Nameethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)9-6-17-18(11(9)16)12(19)8-4-3-7(14)5-10(8)15/h3-6H,2,16H2,1H3
InChIKeySBZSJPGBFWYKFP-UHFFFAOYSA-N
XLogP2.64
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate (CID 1481364) is ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2ccc(Cl)cc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate?
The InChIKey is SBZSJPGBFWYKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)9-6-17-18(11(9)16)12(19)8-4-3-7(14)5-10(8)15/h3-6H,2,16H2,1H3.
What are the key properties of ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2,4-dichlorobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1481364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).