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

C20H19ClN2O5 — CID 2884571

IUPACethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O5/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
InChIKeyPSZLALONARSCAZ-UHFFFAOYSA-N
MW402.83 g/mol
LogP2.72
Rot. Bonds6

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

ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate (PubChem CID 2884571) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
PubChem CID2884571
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Nameethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O5/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
InChIKeyPSZLALONARSCAZ-UHFFFAOYSA-N
XLogP2.72
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
CID 15944881
ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate
CID 3113604
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1127177
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1005103
2-(4-fluorophenoxy)-1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone
CID 126367318
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752
ethyl 6,7-dichloro-3-[4-(2-phenoxyacetyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093093
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657641
methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
CID 691750

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate (CID 2884571) is ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
The InChIKey is PSZLALONARSCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/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-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate has a molecular weight of 402.83 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2884571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).