methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

C13H13BrN2O4 — CID 40543644

IUPACmethyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@@](C)(O)C1
InChIInChI=1S/C13H13BrN2O4/c1-13(19)7-10(12(18)20-2)15-16(13)11(17)8-4-3-5-9(14)6-8/h3-6,19H,7H2,1-2H3/t13-/m0/s1
InChIKeyNLFXVWUUEPHBDH-ZDUSSCGKSA-N
MW341.16 g/mol
LogP1.53
Rot. Bonds2

About methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (PubChem CID 40543644) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
PubChem CID40543644
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Namemethyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@@](C)(O)C1
InChIInChI=1S/C13H13BrN2O4/c1-13(19)7-10(12(18)20-2)15-16(13)11(17)8-4-3-5-9(14)6-8/h3-6,19H,7H2,1-2H3/t13-/m0/s1
InChIKeyNLFXVWUUEPHBDH-ZDUSSCGKSA-N
XLogP1.53
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1368104
ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1355008
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1097285
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568
(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
methyl 5-tert-butyl-1-[4-(dimethylamino)benzoyl]-5-hydroxy-4H-pyrazole-3-carboxylate
CID 4886693
(3-bromophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304375
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (CID 40543644) is methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@@](C)(O)C1.
What is the InChIKey of methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The InChIKey is NLFXVWUUEPHBDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-13(19)7-10(12(18)20-2)15-16(13)11(17)8-4-3-5-9(14)6-8/h3-6,19H,7H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate has a molecular weight of 341.16 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 40543644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).