[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate

C23H22N4O4S — CID 31436430

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)cs1
InChIInChI=1S/C23H22N4O4S/c1-4-26(16(3)28)23-24-17(14-32-23)13-30-22(29)19-12-27(18-8-6-5-7-9-18)25-21(19)20-11-10-15(2)31-20/h5-12,14H,4,13H2,1-3H3
InChIKeyLUNODEYZEDALGY-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.63
Rot. Bonds7

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 31436430) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID31436430
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)cs1
InChIInChI=1S/C23H22N4O4S/c1-4-26(16(3)28)23-24-17(14-32-23)13-30-22(29)19-12-27(18-8-6-5-7-9-18)25-21(19)20-11-10-15(2)31-20/h5-12,14H,4,13H2,1-3H3
InChIKeyLUNODEYZEDALGY-UHFFFAOYSA-N
XLogP4.63
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-phenylpyrazolidine-3-carboxylate
CID 52987016
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 55313515
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 31203741
N-butyl-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 34230439
N-(2-hydroxyethyl)-N-methyl-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 110878130
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
CID 34843851
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 31204519
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31131413
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(1H-indol-3-yl)acetate
CID 31433005
(5-methyl-1,2-oxazol-3-yl)methyl 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8955375

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate (CID 31436430) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate is CCN(C(C)=O)c1nc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)o2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is LUNODEYZEDALGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-26(16(3)28)23-24-17(14-32-23)13-30-22(29)19-12-27(18-8-6-5-7-9-18)25-21(19)20-11-10-15(2)31-20/h5-12,14H,4,13H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 31436430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).