ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate

C15H13N3O3S — CID 794174

IUPACethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=NN(c2nc(-c3ccccc3)cs2)C1=O
InChIInChI=1S/C15H13N3O3S/c1-2-21-14(20)11-8-16-18(13(11)19)15-17-12(9-22-15)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/t11-/m0/s1
InChIKeyKBYRBTOZJDEBEW-NSHDSACASA-N
MW315.35 g/mol
LogP2.32
Rot. Bonds4

About ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate

ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate (PubChem CID 794174) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
PubChem CID794174
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Nameethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=NN(c2nc(-c3ccccc3)cs2)C1=O
InChIInChI=1S/C15H13N3O3S/c1-2-21-14(20)11-8-16-18(13(11)19)15-17-12(9-22-15)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/t11-/m0/s1
InChIKeyKBYRBTOZJDEBEW-NSHDSACASA-N
XLogP2.32
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628
ethyl 6-methyl-4-oxo-5-phenyl-3H-pyridine-3-carboxylate
CID 67483630
3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
CID 171354989
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 30023824
ethyl 2-amino-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-phenylpyrrole-3-carboxylate
CID 23795023
2-[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 4546410
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
5-methyl-4-[(2-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 3666747
ethyl 4-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]ethoxy]benzoate
CID 142759916

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate?
The IUPAC name of ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate (CID 794174) is ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate is CCOC(=O)[C@H]1C=NN(c2nc(-c3ccccc3)cs2)C1=O.
What is the InChIKey of ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate?
The InChIKey is KBYRBTOZJDEBEW-NSHDSACASA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-21-14(20)11-8-16-18(13(11)19)15-17-12(9-22-15)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate?
ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 794174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).