ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate

C13H15ClN2O3 — CID 2857894

IUPACethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O3/c1-3-19-12(17)16-13(18,8-9(2)15-16)10-4-6-11(14)7-5-10/h4-7,18H,3,8H2,1-2H3
InChIKeyBUDFXBPHNQWBOZ-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.72
Rot. Bonds2

About ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate

ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate (PubChem CID 2857894) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
PubChem CID2857894
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Nameethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2O3/c1-3-19-12(17)16-13(18,8-9(2)15-16)10-4-6-11(14)7-5-10/h4-7,18H,3,8H2,1-2H3
InChIKeyBUDFXBPHNQWBOZ-UHFFFAOYSA-N
XLogP2.72
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate (CID 2857894) is ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate is CCOC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The InChIKey is BUDFXBPHNQWBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-19-12(17)16-13(18,8-9(2)15-16)10-4-6-11(14)7-5-10/h4-7,18H,3,8H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate has a molecular weight of 282.73 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 2857894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).