ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C17H20F3N3O2 — CID 166154628

IUPACethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(C3(C)CCCCC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H20F3N3O2/c1-3-25-15(24)11-9-14-21-12(16(2)7-5-4-6-8-16)10-13(17(18,19)20)23(14)22-11/h9-10H,3-8H2,1-2H3
InChIKeyICCYDAGKHZMRSC-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.15
Rot. Bonds3

About ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 166154628) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID166154628
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Nameethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(C3(C)CCCCC3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C17H20F3N3O2/c1-3-25-15(24)11-9-14-21-12(16(2)7-5-4-6-8-16)10-13(17(18,19)20)23(14)22-11/h9-10H,3-8H2,1-2H3
InChIKeyICCYDAGKHZMRSC-UHFFFAOYSA-N
XLogP4.15
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 166154628) is ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(C3(C)CCCCC3)cc(C(F)(F)F)n2n1.
What is the InChIKey of ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ICCYDAGKHZMRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-3-25-15(24)11-9-14-21-12(16(2)7-5-4-6-8-16)10-13(17(18,19)20)23(14)22-11/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 166154628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).