methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide

C20H20F3N6O3- — CID 162252676

IUPACmethyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide
SMILESCOC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.Cc1nn(C)c(C)c1C[NH-]
InChIInChI=1S/C13H8F3N3O3.C7H12N3/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8;1-5-7(4-8)6(2)10(3)9-5/h2-6H,1H3;8H,4H2,1-3H3/q;-1
InChIKeyZYEPLPBHFZHFCE-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.38
Rot. Bonds3

About methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide

methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide (PubChem CID 162252676) has the molecular formula C20H20F3N6O3- and a molecular weight of 449.41 g/mol. Its IUPAC name is methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide.

Molecular Properties

Compound Namemethyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide
PubChem CID162252676
Molecular FormulaC20H20F3N6O3-
Molecular Weight449.41 g/mol
Exact Mass449.16
IUPAC Namemethyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide
SMILESCOC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.Cc1nn(C)c(C)c1C[NH-]
InChIInChI=1S/C13H8F3N3O3.C7H12N3/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8;1-5-7(4-8)6(2)10(3)9-5/h2-6H,1H3;8H,4H2,1-3H3/q;-1
InChIKeyZYEPLPBHFZHFCE-UHFFFAOYSA-N
XLogP4.38
TPSA111.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide?
The IUPAC name of methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide (CID 162252676) is methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide.
What is the SMILES notation for methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide?
The canonical SMILES for methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide is COC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.Cc1nn(C)c(C)c1C[NH-].
What is the InChIKey of methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide?
The InChIKey is ZYEPLPBHFZHFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3.C7H12N3/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8;1-5-7(4-8)6(2)10(3)9-5/h2-6H,1H3;8H,4H2,1-3H3/q;-1.
What are the key properties of methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide?
methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide has a molecular weight of 449.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methylazanide is sourced from PubChem (CID 162252676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).