ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C21H23F3N4O4 — CID 153125276

IUPACethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCC(=O)c2c(C)nc3c(OCC)cccn23)nc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O4/c1-4-31-16-9-7-11-28-17(13(3)25-19(16)28)15(29)8-6-10-27-12-14(20(30)32-5-2)18(26-27)21(22,23)24/h7,9,11-12H,4-6,8,10H2,1-3H3
InChIKeyVVRFBVHHWFOHRL-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.10
Rot. Bonds9

About ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 153125276) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID153125276
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Nameethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCC(=O)c2c(C)nc3c(OCC)cccn23)nc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O4/c1-4-31-16-9-7-11-28-17(13(3)25-19(16)28)15(29)8-6-10-27-12-14(20(30)32-5-2)18(26-27)21(22,23)24/h7,9,11-12H,4-6,8,10H2,1-3H3
InChIKeyVVRFBVHHWFOHRL-UHFFFAOYSA-N
XLogP4.10
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 153125276) is ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(CCCC(=O)c2c(C)nc3c(OCC)cccn23)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is VVRFBVHHWFOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-4-31-16-9-7-11-28-17(13(3)25-19(16)28)15(29)8-6-10-27-12-14(20(30)32-5-2)18(26-27)21(22,23)24/h7,9,11-12H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 452.43 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(8-ethoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-4-oxobutyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 153125276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).