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

C22H23BrN2O4 — CID 3113604

IUPACethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)CCCc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H23BrN2O4/c1-2-29-21(27)19-15-22(28,17-11-13-18(23)14-12-17)25(24-19)20(26)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14,28H,2,6,9-10,15H2,1H3
InChIKeyOPHGXKKBWNRWSH-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.77
Rot. Bonds7

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

ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate (PubChem CID 3113604) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate
PubChem CID3113604
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Nameethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)CCCc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H23BrN2O4/c1-2-29-21(27)19-15-22(28,17-11-13-18(23)14-12-17)25(24-19)20(26)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14,28H,2,6,9-10,15H2,1H3
InChIKeyOPHGXKKBWNRWSH-UHFFFAOYSA-N
XLogP3.77
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 2859494
methyl 1-(4-bromobenzoyl)-5-tert-butyl-5-hydroxy-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2876776
1-(4-bromobenzoyl)-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884136
1-(4-bromobenzoyl)-3-ethyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3107190
ethyl 5-(4-bromophenyl)-5-hydroxy-1-[(phenyloxy)acetyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3153077
(4-bromophenyl)-[3-ethyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazol-1-yl]methanone
CID 3113616
1-benzoyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid ethyl ester
CID 4343946
5-(4-bromophenyl)-3-methyl-1-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884186
1-benzoyl-5-(4-bromophenyl)-3-ethyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884291
1-[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2884702
1-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-2-phenylethanone
CID 2883867
5-(4-bromophenyl)-3-ethyl-1-[(4-methylphenyl)acetyl]-4,5-dihydro-1H-pyrazol-5-ol
CID 3115680

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate (CID 3113604) is ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)CCCc2ccccc2)C(O)(c2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate?
The InChIKey is OPHGXKKBWNRWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-2-29-21(27)19-15-22(28,17-11-13-18(23)14-12-17)25(24-19)20(26)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14,28H,2,6,9-10,15H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate?
ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3113604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).