ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate

C20H19ClN2O4 — CID 2884761

IUPACethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O4/c1-2-27-19(25)17-13-20(26,15-8-10-16(21)11-9-15)23(22-17)18(24)12-14-6-4-3-5-7-14/h3-11,26H,2,12-13H2,1H3
InChIKeyCXEMHOIHPJJOES-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.88
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate

ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate (PubChem CID 2884761) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate
PubChem CID2884761
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Nameethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O4/c1-2-27-19(25)17-13-20(26,15-8-10-16(21)11-9-15)23(22-17)18(24)12-14-6-4-3-5-7-14/h3-11,26H,2,12-13H2,1H3
InChIKeyCXEMHOIHPJJOES-UHFFFAOYSA-N
XLogP2.88
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate (CID 2884761) is ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)Cc2ccccc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
The InChIKey is CXEMHOIHPJJOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-2-27-19(25)17-13-20(26,15-8-10-16(21)11-9-15)23(22-17)18(24)12-14-6-4-3-5-7-14/h3-11,26H,2,12-13H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenylacetyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2884761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).