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

C23H21F3N4O5 — CID 3244423

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)cc1OC
InChIInChI=1S/C23H21F3N4O5/c1-32-16-6-4-13(8-18(16)33-2)27-22(31)15-10-21-28-14(9-20(23(24,25)26)30(21)29-15)12-3-5-17-19(7-12)35-11-34-17/h3-8,10,14,20,28H,9,11H2,1-2H3,(H,27,31)
InChIKeyLSNUNECFVZSVNA-UHFFFAOYSA-N
MW490.44 g/mol
LogP4.54
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3244423) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3244423
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)cc1OC
InChIInChI=1S/C23H21F3N4O5/c1-32-16-6-4-13(8-18(16)33-2)27-22(31)15-10-21-28-14(9-20(23(24,25)26)30(21)29-15)12-3-5-17-19(7-12)35-11-34-17/h3-8,10,14,20,28H,9,11H2,1-2H3,(H,27,31)
InChIKeyLSNUNECFVZSVNA-UHFFFAOYSA-N
XLogP4.54
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3244423) is 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)cc1OC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LSNUNECFVZSVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-32-16-6-4-13(8-18(16)33-2)27-22(31)15-10-21-28-14(9-20(23(24,25)26)30(21)29-15)12-3-5-17-19(7-12)35-11-34-17/h3-8,10,14,20,28H,9,11H2,1-2H3,(H,27,31).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3244423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).