N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H23F3N4O2 — CID 3349323

IUPACN-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)O)c4)cc3N2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-13-6-8-15(9-7-13)18-11-20(23(24,25)26)30-21(28-18)12-19(29-30)22(32)27-17-5-3-4-16(10-17)14(2)31/h3-10,12,14,18,20,28,31H,11H2,1-2H3,(H,27,32)
InChIKeyZCLHYOSGLYGZBR-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.16
Rot. Bonds4

About N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3349323) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3349323
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)O)c4)cc3N2)cc1
InChIInChI=1S/C23H23F3N4O2/c1-13-6-8-15(9-7-13)18-11-20(23(24,25)26)30-21(28-18)12-19(29-30)22(32)27-17-5-3-4-16(10-17)14(2)31/h3-10,12,14,18,20,28,31H,11H2,1-2H3,(H,27,32)
InChIKeyZCLHYOSGLYGZBR-UHFFFAOYSA-N
XLogP5.16
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3349323) is N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)O)c4)cc3N2)cc1.
What is the InChIKey of N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZCLHYOSGLYGZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-13-6-8-15(9-7-13)18-11-20(23(24,25)26)30-21(28-18)12-19(29-30)22(32)27-17-5-3-4-16(10-17)14(2)31/h3-10,12,14,18,20,28,31H,11H2,1-2H3,(H,27,32).
What are the key properties of N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3349323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).