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

C17H18BrF3N4O2 — CID 3133887

IUPAC5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C17H18BrF3N4O2/c1-27-7-6-22-16(26)12-9-23-25-14(17(19,20)21)8-13(24-15(12)25)10-2-4-11(18)5-3-10/h2-5,9,13-14,24H,6-8H2,1H3,(H,22,26)
InChIKeyXSTPUQWYWMEPSR-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.68
Rot. Bonds5

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

5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3133887) has the molecular formula C17H18BrF3N4O2 and a molecular weight of 447.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3133887
Molecular FormulaC17H18BrF3N4O2
Molecular Weight447.26 g/mol
Exact Mass446.06
IUPAC Name5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C17H18BrF3N4O2/c1-27-7-6-22-16(26)12-9-23-25-14(17(19,20)21)8-13(24-15(12)25)10-2-4-11(18)5-3-10/h2-5,9,13-14,24H,6-8H2,1H3,(H,22,26)
InChIKeyXSTPUQWYWMEPSR-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 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3133887) is 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COCCNC(=O)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F.
What is the InChIKey of 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XSTPUQWYWMEPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O2/c1-27-7-6-22-16(26)12-9-23-25-14(17(19,20)21)8-13(24-15(12)25)10-2-4-11(18)5-3-10/h2-5,9,13-14,24H,6-8H2,1H3,(H,22,26).
What are the key properties of 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-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 5-(4-bromophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3133887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).