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

C21H16ClF3N4O3 — CID 3387286

IUPAC5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C21H16ClF3N4O3/c22-12-2-4-13(5-3-12)26-20(30)15-9-19-27-14(8-18(21(23,24)25)29(19)28-15)11-1-6-16-17(7-11)32-10-31-16/h1-7,9,14,18,27H,8,10H2,(H,26,30)
InChIKeyQUBKKQXPUFMNSH-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.18
Rot. Bonds3

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

5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3387286) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3387286
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C21H16ClF3N4O3/c22-12-2-4-13(5-3-12)26-20(30)15-9-19-27-14(8-18(21(23,24)25)29(19)28-15)11-1-6-16-17(7-11)32-10-31-16/h1-7,9,14,18,27H,8,10H2,(H,26,30)
InChIKeyQUBKKQXPUFMNSH-UHFFFAOYSA-N
XLogP5.18
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.18
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-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3387286) is 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-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-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc3c(c1)OCO3)N2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QUBKKQXPUFMNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c22-12-2-4-13(5-3-12)26-20(30)15-9-19-27-14(8-18(21(23,24)25)29(19)28-15)11-1-6-16-17(7-11)32-10-31-16/h1-7,9,14,18,27H,8,10H2,(H,26,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 464.83 g/mol, XLogP of 5.18, 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-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3387286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).