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

C23H17F3N4O3 — CID 71960000

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3n2)cc1
InChIInChI=1S/C23H17F3N4O3/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/h2-9,11H,10,12H2,1H3,(H,27,31)
InChIKeyDJTSWUFQSOYLDJ-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.38
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 71960000) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID71960000
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3n2)cc1
InChIInChI=1S/C23H17F3N4O3/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/h2-9,11H,10,12H2,1H3,(H,27,31)
InChIKeyDJTSWUFQSOYLDJ-UHFFFAOYSA-N
XLogP4.38
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
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)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 71960000) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[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)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DJTSWUFQSOYLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/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/h2-9,11H,10,12H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 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)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 71960000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).