5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H19F3N4O4 — CID 1110983

IUPAC5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4O)c3n2)cc1OC
InChIInChI=1S/C23H19F3N4O4/c1-12-4-6-17(31)16(8-12)29-22(32)14-11-27-30-20(23(24,25)26)10-15(28-21(14)30)13-5-7-18(33-2)19(9-13)34-3/h4-11,31H,1-3H3,(H,29,32)
InChIKeyYKCVCABVZPMVAY-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.70
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1110983) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1110983
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4O)c3n2)cc1OC
InChIInChI=1S/C23H19F3N4O4/c1-12-4-6-17(31)16(8-12)29-22(32)14-11-27-30-20(23(24,25)26)10-15(28-21(14)30)13-5-7-18(33-2)19(9-13)34-3/h4-11,31H,1-3H3,(H,29,32)
InChIKeyYKCVCABVZPMVAY-UHFFFAOYSA-N
XLogP4.70
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1110983) is 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cc(C)ccc4O)c3n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YKCVCABVZPMVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-12-4-6-17(31)16(8-12)29-22(32)14-11-27-30-20(23(24,25)26)10-15(28-21(14)30)13-5-7-18(33-2)19(9-13)34-3/h4-11,31H,1-3H3,(H,29,32).
What are the key properties of 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1110983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).