N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21F3N4O2 — CID 3133811

IUPACN-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccccc4)c3N2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-31-16-9-7-15(8-10-16)18-11-19(22(23,24)25)29-20(28-18)17(13-27-29)21(30)26-12-14-5-3-2-4-6-14/h2-10,13,18-19,28H,11-12H2,1H3,(H,26,30)
InChIKeyOYAHUQLNUQMZIM-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.48
Rot. Bonds5

About N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3133811) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID3133811
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccccc4)c3N2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-31-16-9-7-15(8-10-16)18-11-19(22(23,24)25)29-20(28-18)17(13-27-29)21(30)26-12-14-5-3-2-4-6-14/h2-10,13,18-19,28H,11-12H2,1H3,(H,26,30)
InChIKeyOYAHUQLNUQMZIM-UHFFFAOYSA-N
XLogP4.48
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3133811) is N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccccc4)c3N2)cc1.
What is the InChIKey of N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OYAHUQLNUQMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-31-16-9-7-15(8-10-16)18-11-19(22(23,24)25)29-20(28-18)17(13-27-29)21(30)26-12-14-5-3-2-4-6-14/h2-10,13,18-19,28H,11-12H2,1H3,(H,26,30).
What are the key properties of N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3133811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).