ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

C14H15BrN2O4 — CID 3127009

IUPACethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O4/c1-3-21-13(19)14(20)8-9(2)16-17(14)12(18)10-5-4-6-11(15)7-10/h4-7,20H,3,8H2,1-2H3
InChIKeyROMFHQFIQMOIJI-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.92
Rot. Bonds3

About ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate

ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (PubChem CID 3127009) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
PubChem CID3127009
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Nameethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O4/c1-3-21-13(19)14(20)8-9(2)16-17(14)12(18)10-5-4-6-11(15)7-10/h4-7,20H,3,8H2,1-2H3
InChIKeyROMFHQFIQMOIJI-UHFFFAOYSA-N
XLogP1.92
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3266848
methyl 1-benzoyl-5-hydroxy-3-isopropyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2858947
methyl 1-benzoyl-5-hydroxy-3-isobutyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2865076
(3-Bromo-phenyl)-(5-hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-YL)-methanone
CID 2844992
ethyl 1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
CID 2859133
methyl 1-benzoyl-5-hydroxy-3-propyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 3110644
Methyl 5-hydroxy-3-(methylpropyl)-1-(phenylcarbonyl)-2-pyrazoline-5-carboxylat e
CID 4238850
(3-bromophenyl){5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl}methanone
CID 3803879
Methyl 1-benzoyl-3-ethyl-5-hydroxy-4,5-dihydro-1 h-pyrazole-5-carboxylate
CID 21233972
Methyl 1-benzoyl-5-hydroxy-3-methyl-4,5-dihydro-1 h-pyrazole-5-carboxylate
CID 129873529
(3-bromophenyl)-[(5S)-5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1210904
(3-bromophenyl)-[(5R)-5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 1210905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate (CID 3127009) is ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1(O)CC(C)=NN1C(=O)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
The InChIKey is ROMFHQFIQMOIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-3-21-13(19)14(20)8-9(2)16-17(14)12(18)10-5-4-6-11(15)7-10/h4-7,20H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate?
ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate has a molecular weight of 355.19 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromobenzoyl)-3-hydroxy-5-methyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 3127009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).