5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H15F3N4O4 — CID 646321

IUPAC5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C18H15F3N4O4/c1-27-5-4-22-17(26)11-8-23-25-15(18(19,20)21)7-12(24-16(11)25)10-2-3-13-14(6-10)29-9-28-13/h2-3,6-8H,4-5,9H2,1H3,(H,22,26)
InChIKeyLHUHCKDWIGMTPX-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.52
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 646321) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID646321
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C18H15F3N4O4/c1-27-5-4-22-17(26)11-8-23-25-15(18(19,20)21)7-12(24-16(11)25)10-2-3-13-14(6-10)29-9-28-13/h2-3,6-8H,4-5,9H2,1H3,(H,22,26)
InChIKeyLHUHCKDWIGMTPX-UHFFFAOYSA-N
XLogP2.52
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 646321) is 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LHUHCKDWIGMTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-27-5-4-22-17(26)11-8-23-25-15(18(19,20)21)7-12(24-16(11)25)10-2-3-13-14(6-10)29-9-28-13/h2-3,6-8H,4-5,9H2,1H3,(H,22,26).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 646321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).