ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate

C20H18ClN3O3 — CID 44593455

IUPACethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1Cc1ccccc1
InChIInChI=1S/C20H18ClN3O3/c1-2-27-20(26)18-11-17(19(25)15-10-14(21)8-9-16(15)22)23-24(18)12-13-6-4-3-5-7-13/h3-11H,2,12,22H2,1H3
InChIKeyUEEFNEVSSXYLSH-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.57
Rot. Bonds6

About ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate

ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate (PubChem CID 44593455) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate
PubChem CID44593455
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Nameethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1Cc1ccccc1
InChIInChI=1S/C20H18ClN3O3/c1-2-27-20(26)18-11-17(19(25)15-10-14(21)8-9-16(15)22)23-24(18)12-13-6-4-3-5-7-13/h3-11H,2,12,22H2,1H3
InChIKeyUEEFNEVSSXYLSH-UHFFFAOYSA-N
XLogP3.57
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate (CID 44593455) is ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1Cc1ccccc1.
What is the InChIKey of ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate?
The InChIKey is UEEFNEVSSXYLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-2-27-20(26)18-11-17(19(25)15-10-14(21)8-9-16(15)22)23-24(18)12-13-6-4-3-5-7-13/h3-11H,2,12,22H2,1H3.
What are the key properties of ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate?
ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate has a molecular weight of 383.84 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-chlorobenzoyl)-1-benzylpyrazole-5-carboxylate is sourced from PubChem (CID 44593455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).