ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate

C17H17N3O2 — CID 1488154

IUPACethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccc3cccnc23)c1C
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)15-11(2)19-20(12(15)3)14-9-5-7-13-8-6-10-18-16(13)14/h5-10H,4H2,1-3H3
InChIKeyRUTXGHDMAIHLAF-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.21
Rot. Bonds3

About ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate (PubChem CID 1488154) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate
PubChem CID1488154
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccc3cccnc23)c1C
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)15-11(2)19-20(12(15)3)14-9-5-7-13-8-6-10-18-16(13)14/h5-10H,4H2,1-3H3
InChIKeyRUTXGHDMAIHLAF-UHFFFAOYSA-N
XLogP3.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate (CID 1488154) is ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cccc3cccnc23)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate?
The InChIKey is RUTXGHDMAIHLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-4-22-17(21)15-11(2)19-20(12(15)3)14-9-5-7-13-8-6-10-18-16(13)14/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-quinolin-8-ylpyrazole-4-carboxylate is sourced from PubChem (CID 1488154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).