ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C17H16F3N3O2 — CID 3063370

IUPACethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccnn2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c1-3-25-16(24)14-10(2)22-13-8-9-21-23(13)15(14)11-6-4-5-7-12(11)17(18,19)20/h4-9,15,22H,3H2,1-2H3
InChIKeyLYMUZKKXWMHBNS-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.75
Rot. Bonds3

About ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3063370) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3063370
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Nameethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccnn2C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c1-3-25-16(24)14-10(2)22-13-8-9-21-23(13)15(14)11-6-4-5-7-12(11)17(18,19)20/h4-9,15,22H,3H2,1-2H3
InChIKeyLYMUZKKXWMHBNS-UHFFFAOYSA-N
XLogP3.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 3063370) is ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ccnn2C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LYMUZKKXWMHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-3-25-16(24)14-10(2)22-13-8-9-21-23(13)15(14)11-6-4-5-7-12(11)17(18,19)20/h4-9,15,22H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 351.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-7-[2-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3063370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).