ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate

C18H23FN4O2 — CID 90741091

IUPACethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CCC(c2cc(N(C)C)n3nccc3n2)CC1
InChIInChI=1S/C18H23FN4O2/c1-4-25-18(24)17(19)13-7-5-12(6-8-13)14-11-16(22(2)3)23-15(21-14)9-10-20-23/h9-12H,4-8H2,1-3H3/b17-13-
InChIKeyLJAYNVFKBJQDTJ-LGMDPLHJSA-N
MW346.41 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate

ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate (PubChem CID 90741091) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate
PubChem CID90741091
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Nameethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate
SMILESCCOC(=O)C(F)=C1CCC(c2cc(N(C)C)n3nccc3n2)CC1
InChIInChI=1S/C18H23FN4O2/c1-4-25-18(24)17(19)13-7-5-12(6-8-13)14-11-16(22(2)3)23-15(21-14)9-10-20-23/h9-12H,4-8H2,1-3H3/b17-13-
InChIKeyLJAYNVFKBJQDTJ-LGMDPLHJSA-N
XLogP3.24
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
The IUPAC name of ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate (CID 90741091) is ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate is CCOC(=O)C(F)=C1CCC(c2cc(N(C)C)n3nccc3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
The InChIKey is LJAYNVFKBJQDTJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-4-25-18(24)17(19)13-7-5-12(6-8-13)14-11-16(22(2)3)23-15(21-14)9-10-20-23/h9-12H,4-8H2,1-3H3/b17-13-.
What are the key properties of ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate?
ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate has a molecular weight of 346.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-(dimethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexylidene]-2-fluoroacetate is sourced from PubChem (CID 90741091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).