ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate

C20H24N4O4S — CID 86696935

IUPACethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC
InChIInChI=1S/C20H24N4O4S/c1-4-15(25)16-14(17-18(19(26)28-5-2)29-20(21)22-17)11-24(23-16)10-12-6-8-13(27-3)9-7-12/h6-9,11,15,25H,4-5,10H2,1-3H3,(H2,21,22)
InChIKeyXZHQMHRDGYCEBJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.27
Rot. Bonds8

About ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate

ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 86696935) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID86696935
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nameethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC
InChIInChI=1S/C20H24N4O4S/c1-4-15(25)16-14(17-18(19(26)28-5-2)29-20(21)22-17)11-24(23-16)10-12-6-8-13(27-3)9-7-12/h6-9,11,15,25H,4-5,10H2,1-3H3,(H2,21,22)
InChIKeyXZHQMHRDGYCEBJ-UHFFFAOYSA-N
XLogP3.27
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate (CID 86696935) is ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC.
What is the InChIKey of ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is XZHQMHRDGYCEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-15(25)16-14(17-18(19(26)28-5-2)29-20(21)22-17)11-24(23-16)10-12-6-8-13(27-3)9-7-12/h6-9,11,15,25H,4-5,10H2,1-3H3,(H2,21,22).
What are the key properties of ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86696935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).