(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one

C16H17N3O2S — CID 30023824

IUPAC(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
SMILESCC[C@@H]1C(=O)N(c2nc(-c3ccc(OC)cc3)cs2)N=C1C
InChIInChI=1S/C16H17N3O2S/c1-4-13-10(2)18-19(15(13)20)16-17-14(9-22-16)11-5-7-12(21-3)8-6-11/h5-9,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyWKCUVBBJRSWRQK-ZDUSSCGKSA-N
MW315.40 g/mol
LogP3.57
Rot. Bonds4

About (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one

(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (PubChem CID 30023824) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
PubChem CID30023824
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
SMILESCC[C@@H]1C(=O)N(c2nc(-c3ccc(OC)cc3)cs2)N=C1C
InChIInChI=1S/C16H17N3O2S/c1-4-13-10(2)18-19(15(13)20)16-17-14(9-22-16)11-5-7-12(21-3)8-6-11/h5-9,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyWKCUVBBJRSWRQK-ZDUSSCGKSA-N
XLogP3.57
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628
(4S)-4-[(2-hydroxyphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 136782951
4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 3101570
(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169
4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106442
3-[[(4R)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118446
17-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2837111
(4R)-4-[(4-chlorophenyl)-[(4R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 99689309
4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106438
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265
3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
CID 171354989
4-(3-aminopropyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 63972233

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (CID 30023824) is (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is CC[C@@H]1C(=O)N(c2nc(-c3ccc(OC)cc3)cs2)N=C1C.
What is the InChIKey of (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is WKCUVBBJRSWRQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-13-10(2)18-19(15(13)20)16-17-14(9-22-16)11-5-7-12(21-3)8-6-11/h5-9,13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?
(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 315.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 30023824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).