5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H26F3N5O3 — CID 652852

IUPAC5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1
InChIInChI=1S/C21H26F3N5O3/c1-31-15-4-2-14(3-5-15)16-12-18(21(22,23)24)29-19(26-16)13-17(27-29)20(30)25-6-7-28-8-10-32-11-9-28/h2-5,13,16,18,26H,6-12H2,1H3,(H,25,30)
InChIKeyZDAYBSLVLDJDCY-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.61
Rot. Bonds6

About 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 652852) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID652852
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1
InChIInChI=1S/C21H26F3N5O3/c1-31-15-4-2-14(3-5-15)16-12-18(21(22,23)24)29-19(26-16)13-17(27-29)20(30)25-6-7-28-8-10-32-11-9-28/h2-5,13,16,18,26H,6-12H2,1H3,(H,25,30)
InChIKeyZDAYBSLVLDJDCY-UHFFFAOYSA-N
XLogP2.61
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 652852) is 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCN4CCOCC4)cc3N2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZDAYBSLVLDJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-31-15-4-2-14(3-5-15)16-12-18(21(22,23)24)29-19(26-16)13-17(27-29)20(30)25-6-7-28-8-10-32-11-9-28/h2-5,13,16,18,26H,6-12H2,1H3,(H,25,30).
What are the key properties of 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 652852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).