ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate

C17H21BrN2O4 — CID 1355008

IUPACethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(C)(C)C)C1
InChIInChI=1S/C17H21BrN2O4/c1-5-24-15(22)13-10-17(23,16(2,3)4)20(19-13)14(21)11-7-6-8-12(18)9-11/h6-9,23H,5,10H2,1-4H3/t17-/m0/s1
InChIKeyLGTWTGYCOMSWCB-KRWDZBQOSA-N
MW397.27 g/mol
LogP2.95
Rot. Bonds3

About ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate

ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (PubChem CID 1355008) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
PubChem CID1355008
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Nameethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(C)(C)C)C1
InChIInChI=1S/C17H21BrN2O4/c1-5-24-15(22)13-10-17(23,16(2,3)4)20(19-13)14(21)11-7-6-8-12(18)9-11/h6-9,23H,5,10H2,1-4H3/t17-/m0/s1
InChIKeyLGTWTGYCOMSWCB-KRWDZBQOSA-N
XLogP2.95
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5S)-1-(3-bromobenzoyl)-5-hydroxy-5-methyl-4H-pyrazole-3-carboxylate
CID 40543644
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1097285
methyl (5R)-1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 1368104
methyl 5-tert-butyl-1-(4-chlorobenzoyl)-5-hydroxy-4H-pyrazole-3-carboxylate
CID 2858512
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
(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
ethyl (3R)-3-hydroxy-5-methyl-2-(3-methylbenzoyl)-4H-pyrazole-3-carboxylate
CID 695179
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
ethyl 2-(3-chlorobenzoyl)-5-ethyl-3-hydroxy-4H-pyrazole-3-carboxylate
CID 23962527
[(5R)-5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7169181

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate (CID 1355008) is ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)[C@@](O)(C(C)(C)C)C1.
What is the InChIKey of ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
The InChIKey is LGTWTGYCOMSWCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-5-24-15(22)13-10-17(23,16(2,3)4)20(19-13)14(21)11-7-6-8-12(18)9-11/h6-9,23H,5,10H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate?
ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-1-(3-bromobenzoyl)-5-tert-butyl-5-hydroxy-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 1355008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).