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

C17H14ClF3N4O2 — CID 3104830

IUPAC3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C17H14ClF3N4O2/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/h2-6,9H,7-8H2,1H3,(H,22,26)
InChIKeyZNWRWQGIAIZDBU-UHFFFAOYSA-N
MW398.77 g/mol
LogP3.44
Rot. Bonds5

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

3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3104830) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3104830
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C17H14ClF3N4O2/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/h2-6,9H,7-8H2,1H3,(H,22,26)
InChIKeyZNWRWQGIAIZDBU-UHFFFAOYSA-N
XLogP3.44
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3104830) is 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZNWRWQGIAIZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/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/h2-6,9H,7-8H2,1H3,(H,22,26).
What are the key properties of 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 398.77 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3104830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).