5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H23F3N4O2 — CID 655927

IUPAC5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCC4CCCO4)cc3N2)cc1
InChIInChI=1S/C20H23F3N4O2/c1-12-4-6-13(7-5-12)15-9-17(20(21,22)23)27-18(25-15)10-16(26-27)19(28)24-11-14-3-2-8-29-14/h4-7,10,14-15,17,25H,2-3,8-9,11H2,1H3,(H,24,28)
InChIKeyKBDSXPOYXRGAKL-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.76
Rot. Bonds4

About 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 655927) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID655927
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCC4CCCO4)cc3N2)cc1
InChIInChI=1S/C20H23F3N4O2/c1-12-4-6-13(7-5-12)15-9-17(20(21,22)23)27-18(25-15)10-16(26-27)19(28)24-11-14-3-2-8-29-14/h4-7,10,14-15,17,25H,2-3,8-9,11H2,1H3,(H,24,28)
InChIKeyKBDSXPOYXRGAKL-UHFFFAOYSA-N
XLogP3.76
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 655927) is 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCC4CCCO4)cc3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KBDSXPOYXRGAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-12-4-6-13(7-5-12)15-9-17(20(21,22)23)27-18(25-15)10-16(26-27)19(28)24-11-14-3-2-8-29-14/h4-7,10,14-15,17,25H,2-3,8-9,11H2,1H3,(H,24,28).
What are the key properties of 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 655927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).