ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate

C15H17ClN2O4 — CID 23962527

IUPACethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(O)CC(CC)=NN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O4/c1-3-12-9-15(21,14(20)22-4-2)18(17-12)13(19)10-6-5-7-11(16)8-10/h5-8,21H,3-4,9H2,1-2H3
InChIKeyALWWFCAOHPBMNV-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.20
Rot. Bonds4

About ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate

ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 23962527) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID23962527
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Nameethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(O)CC(CC)=NN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H17ClN2O4/c1-3-12-9-15(21,14(20)22-4-2)18(17-12)13(19)10-6-5-7-11(16)8-10/h5-8,21H,3-4,9H2,1-2H3
InChIKeyALWWFCAOHPBMNV-UHFFFAOYSA-N
XLogP2.20
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate (CID 23962527) is ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate is CCOC(=O)C1(O)CC(CC)=NN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is ALWWFCAOHPBMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-3-12-9-15(21,14(20)22-4-2)18(17-12)13(19)10-6-5-7-11(16)8-10/h5-8,21H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate?
ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 324.76 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 23962527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).