ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate

C17H16BrN3O3S — CID 98539628

IUPACethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C
InChIInChI=1S/C17H16BrN3O3S/c1-3-24-15(22)8-13-10(2)20-21(16(13)23)17-19-14(9-25-17)11-4-6-12(18)7-5-11/h4-7,9,13H,3,8H2,1-2H3/t13-/m0/s1
InChIKeyNULSRGWPIVEFNA-ZDUSSCGKSA-N
MW422.30 g/mol
LogP3.86
Rot. Bonds5

About ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate

ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (PubChem CID 98539628) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
PubChem CID98539628
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Nameethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C
InChIInChI=1S/C17H16BrN3O3S/c1-3-24-15(22)8-13-10(2)20-21(16(13)23)17-19-14(9-25-17)11-4-6-12(18)7-5-11/h4-7,9,13H,3,8H2,1-2H3/t13-/m0/s1
InChIKeyNULSRGWPIVEFNA-ZDUSSCGKSA-N
XLogP3.86
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 30023824
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 135680144
(4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 98119069
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 3106460
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 2857561
(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169
2-[(R)-(4-bromophenyl)-[(4S)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]propanedinitrile
CID 1272215
ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
CID 794174
(4R)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(2,4,6-tribromophenyl)diazenyl]-4H-pyrazol-3-one
CID 124542586
methyl 2-[1-(4-bromo-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 104508505
ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate
CID 23795023
(4S)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 25028947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (CID 98539628) is ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is CCOC(=O)C[C@@H]1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C.
What is the InChIKey of ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The InChIKey is NULSRGWPIVEFNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-3-24-15(22)8-13-10(2)20-21(16(13)23)17-19-14(9-25-17)11-4-6-12(18)7-5-11/h4-7,9,13H,3,8H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate has a molecular weight of 422.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is sourced from PubChem (CID 98539628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).