3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H18BrF3N4O2 — CID 3133687

IUPAC3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C17H18BrF3N4O2/c1-27-8-7-22-16(26)14-13(18)15-23-11(10-5-3-2-4-6-10)9-12(17(19,20)21)25(15)24-14/h2-6,11-12,23H,7-9H2,1H3,(H,22,26)
InChIKeyRZODMPHKMWQQHB-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.68
Rot. Bonds5

About 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133687) has the molecular formula C17H18BrF3N4O2 and a molecular weight of 447.26 g/mol. Its IUPAC name is 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133687
Molecular FormulaC17H18BrF3N4O2
Molecular Weight447.26 g/mol
Exact Mass446.06
IUPAC Name3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C17H18BrF3N4O2/c1-27-8-7-22-16(26)14-13(18)15-23-11(10-5-3-2-4-6-10)9-12(17(19,20)21)25(15)24-14/h2-6,11-12,23H,7-9H2,1H3,(H,22,26)
InChIKeyRZODMPHKMWQQHB-UHFFFAOYSA-N
XLogP3.68
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133687) is 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COCCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F.
What is the InChIKey of 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RZODMPHKMWQQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O2/c1-27-8-7-22-16(26)14-13(18)15-23-11(10-5-3-2-4-6-10)9-12(17(19,20)21)25(15)24-14/h2-6,11-12,23H,7-9H2,1H3,(H,22,26).
What are the key properties of 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 447.26 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).