ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C20H22N4O3S — CID 4618609

IUPACethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc(N(C)C)cc3)C2=O)nc1C
InChIInChI=1S/C20H22N4O3S/c1-6-27-19(26)17-13(3)21-20(28-17)24-18(25)16(12(2)22-24)11-14-7-9-15(10-8-14)23(4)5/h7-11H,6H2,1-5H3
InChIKeyFNYSIEFJKMCANZ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.50
Rot. Bonds5

About ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4618609) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4618609
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc(N(C)C)cc3)C2=O)nc1C
InChIInChI=1S/C20H22N4O3S/c1-6-27-19(26)17-13(3)21-20(28-17)24-18(25)16(12(2)22-24)11-14-7-9-15(10-8-14)23(4)5/h7-11H,6H2,1-5H3
InChIKeyFNYSIEFJKMCANZ-UHFFFAOYSA-N
XLogP3.50
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4Z)-4-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5455262
ethyl 2-[4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1279910
ethyl 2-[(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5433406
ethyl 2-[(4E)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6504347
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 1047650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4618609) is ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc(N(C)C)cc3)C2=O)nc1C.
What is the InChIKey of ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FNYSIEFJKMCANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-6-27-19(26)17-13(3)21-20(28-17)24-18(25)16(12(2)22-24)11-14-7-9-15(10-8-14)23(4)5/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4618609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).