ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate

C17H21F3N4O4 — CID 142564939

IUPACethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate
SMILESCCCN(C)Cc1c(C=O)n(CC(=O)OCC)c2cc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C17H21F3N4O4/c1-4-6-22(3)8-11-12(10-25)23(9-15(26)28-5-2)14-7-13(17(18,19)20)21-24(14)16(11)27/h7,10H,4-6,8-9H2,1-3H3
InChIKeyCDDYXRAEWKEMIY-UHFFFAOYSA-N
MW402.37 g/mol
LogP1.73
Rot. Bonds8

About ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate

ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate (PubChem CID 142564939) has the molecular formula C17H21F3N4O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate
PubChem CID142564939
Molecular FormulaC17H21F3N4O4
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Nameethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate
SMILESCCCN(C)Cc1c(C=O)n(CC(=O)OCC)c2cc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C17H21F3N4O4/c1-4-6-22(3)8-11-12(10-25)23(9-15(26)28-5-2)14-7-13(17(18,19)20)21-24(14)16(11)27/h7,10H,4-6,8-9H2,1-3H3
InChIKeyCDDYXRAEWKEMIY-UHFFFAOYSA-N
XLogP1.73
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate (CID 142564939) is ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate is CCCN(C)Cc1c(C=O)n(CC(=O)OCC)c2cc(C(F)(F)F)nn2c1=O.
What is the InChIKey of ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate?
The InChIKey is CDDYXRAEWKEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O4/c1-4-6-22(3)8-11-12(10-25)23(9-15(26)28-5-2)14-7-13(17(18,19)20)21-24(14)16(11)27/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate?
ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate has a molecular weight of 402.37 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-formyl-6-[[methyl(propyl)amino]methyl]-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4-yl]acetate is sourced from PubChem (CID 142564939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).