5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H21F3N4O3 — CID 5164299

IUPAC5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c(C)c1
InChIInChI=1S/C23H21F3N4O3/c1-12-3-5-15(13(2)7-12)28-22(31)17-10-21-27-16(9-20(23(24,25)26)30(21)29-17)14-4-6-18-19(8-14)33-11-32-18/h3-8,10,16,20,27H,9,11H2,1-2H3,(H,28,31)
InChIKeySLUOAYGIOURJIN-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.14
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5164299) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5164299
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c(C)c1
InChIInChI=1S/C23H21F3N4O3/c1-12-3-5-15(13(2)7-12)28-22(31)17-10-21-27-16(9-20(23(24,25)26)30(21)29-17)14-4-6-18-19(8-14)33-11-32-18/h3-8,10,16,20,27H,9,11H2,1-2H3,(H,28,31)
InChIKeySLUOAYGIOURJIN-UHFFFAOYSA-N
XLogP5.14
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5164299) is 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c(C)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SLUOAYGIOURJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-12-3-5-15(13(2)7-12)28-22(31)17-10-21-27-16(9-20(23(24,25)26)30(21)29-17)14-4-6-18-19(8-14)33-11-32-18/h3-8,10,16,20,27H,9,11H2,1-2H3,(H,28,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5164299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).