ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate

C20H19BrN2O5 — CID 3153077

IUPACethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H19BrN2O5/c1-2-27-19(25)17-12-20(26,14-8-10-15(21)11-9-14)23(22-17)18(24)13-28-16-6-4-3-5-7-16/h3-11,26H,2,12-13H2,1H3
InChIKeyMFLKANXBEQNPMI-UHFFFAOYSA-N
MW447.29 g/mol
LogP2.82
Rot. Bonds6

About ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate

ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate (PubChem CID 3153077) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
PubChem CID3153077
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Nameethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H19BrN2O5/c1-2-27-19(25)17-12-20(26,14-8-10-15(21)11-9-14)23(22-17)18(24)13-28-16-6-4-3-5-7-16/h3-11,26H,2,12-13H2,1H3
InChIKeyMFLKANXBEQNPMI-UHFFFAOYSA-N
XLogP2.82
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate (CID 3153077) is ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
The InChIKey is MFLKANXBEQNPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-2-27-19(25)17-12-20(26,14-8-10-15(21)11-9-14)23(22-17)18(24)13-28-16-6-4-3-5-7-16/h3-11,26H,2,12-13H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate has a molecular weight of 447.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3153077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).