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

C20H19F3N4O2 — CID 3148237

IUPACN-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIInChI=1S/C20H19F3N4O2/c1-11-5-3-6-12(2)18(11)25-19(28)14-10-17-24-13(15-7-4-8-29-15)9-16(20(21,22)23)27(17)26-14/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,28)
InChIKeyXXPGPINSPMUFBX-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.01
Rot. Bonds3

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

N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3148237) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3148237
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC NameN-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIInChI=1S/C20H19F3N4O2/c1-11-5-3-6-12(2)18(11)25-19(28)14-10-17-24-13(15-7-4-8-29-15)9-16(20(21,22)23)27(17)26-14/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,28)
InChIKeyXXPGPINSPMUFBX-UHFFFAOYSA-N
XLogP5.01
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3148237) is N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2.
What is the InChIKey of N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XXPGPINSPMUFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-11-5-3-6-12(2)18(11)25-19(28)14-10-17-24-13(15-7-4-8-29-15)9-16(20(21,22)23)27(17)26-14/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,28).
What are the key properties of N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3148237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).