ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate

C16H20N4O2S — CID 118609406

IUPACethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(c3nccs3)C2)n(C)n1
InChIInChI=1S/C16H20N4O2S/c1-4-22-15(21)13-9-14(19(3)18-13)12-10-20(7-5-11(12)2)16-17-6-8-23-16/h6,8-9H,4-5,7,10H2,1-3H3
InChIKeyKUQOJSGIQWFEEB-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.74
Rot. Bonds4

About ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate

ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate (PubChem CID 118609406) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate
PubChem CID118609406
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Nameethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(c3nccs3)C2)n(C)n1
InChIInChI=1S/C16H20N4O2S/c1-4-22-15(21)13-9-14(19(3)18-13)12-10-20(7-5-11(12)2)16-17-6-8-23-16/h6,8-9H,4-5,7,10H2,1-3H3
InChIKeyKUQOJSGIQWFEEB-UHFFFAOYSA-N
XLogP2.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate (CID 118609406) is ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C2=C(C)CCN(c3nccs3)C2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
The InChIKey is KUQOJSGIQWFEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-22-15(21)13-9-14(19(3)18-13)12-10-20(7-5-11(12)2)16-17-6-8-23-16/h6,8-9H,4-5,7,10H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate?
ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 118609406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).