methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate

C18H15FN2O4 — CID 691750

IUPACmethyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccccc2F)[C@@](O)(c2ccccc2)C1
InChIInChI=1S/C18H15FN2O4/c1-25-17(23)15-11-18(24,12-7-3-2-4-8-12)21(20-15)16(22)13-9-5-6-10-14(13)19/h2-10,24H,11H2,1H3/t18-/m0/s1
InChIKeyUIRFQHLJNWCYMC-SFHVURJKSA-N
MW342.33 g/mol
LogP2.05
Rot. Bonds3

About methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate

methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 691750) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
PubChem CID691750
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Namemethyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(=O)c2ccccc2F)[C@@](O)(c2ccccc2)C1
InChIInChI=1S/C18H15FN2O4/c1-25-17(23)15-11-18(24,12-7-3-2-4-8-12)21(20-15)16(22)13-9-5-6-10-14(13)19/h2-10,24H,11H2,1H3/t18-/m0/s1
InChIKeyUIRFQHLJNWCYMC-SFHVURJKSA-N
XLogP2.05
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.05
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
[(5R)-5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 40523005
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
[(5R)-5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone
CID 823665
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 1037019
methyl 1-(2-fluorobenzoyl)pyrrole-2-carboxylate
CID 171483297
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(4-methoxybenzoyl)-4H-pyrazole-3-carboxylate
CID 15944881
(2-fluorophenyl)-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 26779168
1-(5-hydroxy-3,5-diphenyl-4H-pyrazol-1-yl)ethanone
CID 102387868
(4-bromophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2884136
methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 40543644

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate (CID 691750) is methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate is COC(=O)C1=NN(C(=O)c2ccccc2F)[C@@](O)(c2ccccc2)C1.
What is the InChIKey of methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
The InChIKey is UIRFQHLJNWCYMC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-25-17(23)15-11-18(24,12-7-3-2-4-8-12)21(20-15)16(22)13-9-5-6-10-14(13)19/h2-10,24H,11H2,1H3/t18-/m0/s1.
What are the key properties of methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate?
methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 342.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-1-(2-fluorobenzoyl)-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 691750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).