N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21F3N4O3 — CID 2979533

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1
InChIInChI=1S/C23H21F3N4O3/c1-13-2-5-15(6-3-13)17-9-20(23(24,25)26)30-21(29-17)16(11-28-30)22(31)27-10-14-4-7-18-19(8-14)33-12-32-18/h2-8,11,17,20,29H,9-10,12H2,1H3,(H,27,31)
InChIKeyNHTVWFOIXIARGJ-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.51
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 2979533) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID2979533
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1
InChIInChI=1S/C23H21F3N4O3/c1-13-2-5-15(6-3-13)17-9-20(23(24,25)26)30-21(29-17)16(11-28-30)22(31)27-10-14-4-7-18-19(8-14)33-12-32-18/h2-8,11,17,20,29H,9-10,12H2,1H3,(H,27,31)
InChIKeyNHTVWFOIXIARGJ-UHFFFAOYSA-N
XLogP4.51
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 2979533) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NHTVWFOIXIARGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-13-2-5-15(6-3-13)17-9-20(23(24,25)26)30-21(29-17)16(11-28-30)22(31)27-10-14-4-7-18-19(8-14)33-12-32-18/h2-8,11,17,20,29H,9-10,12H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 2979533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).