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

C20H19ClN2O5 — CID 15944881

IUPACethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O5/c1-3-28-19(25)17-12-20(26,14-6-8-15(21)9-7-14)23(22-17)18(24)13-4-10-16(27-2)11-5-13/h4-11,26H,3,12H2,1-2H3
InChIKeyLLMAMOTWMKOFSW-UHFFFAOYSA-N
MW402.83 g/mol
LogP2.96
Rot. Bonds5

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

ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate (PubChem CID 15944881) 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-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
PubChem CID15944881
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Nameethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O5/c1-3-28-19(25)17-12-20(26,14-6-8-15(21)9-7-14)23(22-17)18(24)13-4-10-16(27-2)11-5-13/h4-11,26H,3,12H2,1-2H3
InChIKeyLLMAMOTWMKOFSW-UHFFFAOYSA-N
XLogP2.96
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
CID 2884571
methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1368104
[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 11836338
(4-chlorophenyl)-[3-ethyl-5-hydroxy-5-(3-methoxyphenyl)-4H-pyrazol-1-yl]methanone
CID 3343939
(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3107201
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752
methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 2858512
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
1-[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]ethanone
CID 101042440
[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 780777
[3-ethyl-5-hydroxy-5-(4-methoxyphenyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 3115691

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate (CID 15944881) is ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate?
The InChIKey is LLMAMOTWMKOFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-3-28-19(25)17-12-20(26,14-6-8-15(21)9-7-14)23(22-17)18(24)13-4-10-16(27-2)11-5-13/h4-11,26H,3,12H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate has a molecular weight of 402.83 g/mol, XLogP of 2.96, 5 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-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 15944881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).