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

C22H19F3N4O4 — CID 646939

IUPAC5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C22H19F3N4O4/c1-31-16-5-3-2-4-13(16)27-21(30)15-10-20-26-14(9-19(22(23,24)25)29(20)28-15)12-6-7-17-18(8-12)33-11-32-17/h2-8,10,14,19,26H,9,11H2,1H3,(H,27,30)
InChIKeyKJJZKWOUHLHRIM-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.53
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 646939) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID646939
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C22H19F3N4O4/c1-31-16-5-3-2-4-13(16)27-21(30)15-10-20-26-14(9-19(22(23,24)25)29(20)28-15)12-6-7-17-18(8-12)33-11-32-17/h2-8,10,14,19,26H,9,11H2,1H3,(H,27,30)
InChIKeyKJJZKWOUHLHRIM-UHFFFAOYSA-N
XLogP4.53
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-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-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 646939) is 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccccc1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KJJZKWOUHLHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-31-16-5-3-2-4-13(16)27-21(30)15-10-20-26-14(9-19(22(23,24)25)29(20)28-15)12-6-7-17-18(8-12)33-11-32-17/h2-8,10,14,19,26H,9,11H2,1H3,(H,27,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 646939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).