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

C20H21F3N6O3 — CID 171923673

IUPACmethyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCOC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.Cc1nn(C)c(C)c1CN
InChIInChI=1S/C13H8F3N3O3.C7H13N3/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;4,8H2,1-3H3
InChIKeyMQKVKIIZTOLSJR-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.29
Rot. Bonds3

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

methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine (PubChem CID 171923673) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 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)methanamine.

Molecular Properties

Compound Namemethyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine
PubChem CID171923673
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Namemethyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCOC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.Cc1nn(C)c(C)c1CN
InChIInChI=1S/C13H8F3N3O3.C7H13N3/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;4,8H2,1-3H3
InChIKeyMQKVKIIZTOLSJR-UHFFFAOYSA-N
XLogP3.29
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)methanamine?
The IUPAC name of methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine (CID 171923673) is methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine.
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)methanamine?
The canonical SMILES for methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine is COC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.Cc1nn(C)c(C)c1CN.
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)methanamine?
The InChIKey is MQKVKIIZTOLSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3.C7H13N3/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;4,8H2,1-3H3.
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)methanamine?
methyl 5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;(1,3,5-trimethylpyrazol-4-yl)methanamine has a molecular weight of 450.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 9 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)methanamine is sourced from PubChem (CID 171923673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).