ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate

C17H24N4O4 — CID 123620191

IUPACethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cnc(OC)nc2OC)c(C(C)C)c1CC
InChIInChI=1S/C17H24N4O4/c1-7-11-13(16(22)25-8-2)20-21(14(11)10(3)4)12-9-18-17(24-6)19-15(12)23-5/h9-10H,7-8H2,1-6H3
InChIKeyXOYGOTDGSHPBGW-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.54
Rot. Bonds7

About ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate

ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate (PubChem CID 123620191) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate
PubChem CID123620191
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nameethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cnc(OC)nc2OC)c(C(C)C)c1CC
InChIInChI=1S/C17H24N4O4/c1-7-11-13(16(22)25-8-2)20-21(14(11)10(3)4)12-9-18-17(24-6)19-15(12)23-5/h9-10H,7-8H2,1-6H3
InChIKeyXOYGOTDGSHPBGW-UHFFFAOYSA-N
XLogP2.54
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate
CID 123270439
(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
CID 170902896
ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate
CID 102390664
5-diethoxyphosphoryl-2,4-dimethoxypyrimidine
CID 12553989
ethyl 5-fluoro-6-methoxypyrimidine-4-carboxylate
CID 126751913
ethyl 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105248
ethyl 1-(3-iodophenyl)-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 6-methoxy-2H-pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3-iodophenyl)boronic acid
CID 160773698
ethyl 5-amino-4-chloro-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 112707174
6-ethyl-3-(2-methoxyphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 137481226
ethyl (2S)-5-(2,4-dimethoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10500981
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
CID 75201258

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate (CID 123620191) is ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cnc(OC)nc2OC)c(C(C)C)c1CC.
What is the InChIKey of ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is XOYGOTDGSHPBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-7-11-13(16(22)25-8-2)20-21(14(11)10(3)4)12-9-18-17(24-6)19-15(12)23-5/h9-10H,7-8H2,1-6H3.
What are the key properties of ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate?
ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dimethoxypyrimidin-5-yl)-4-ethyl-5-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 123620191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).