4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C16H15F3N6O — CID 152770825

IUPAC4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCN
InChIInChI=1S/C16H15F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(23-8)6-10-14(24-25-15(10)26)12-7-21-4-5-22-12/h4-7,23H,2-3,20H2,1H3,(H,25,26)
InChIKeyYMGWRYQEJWNCIS-UHFFFAOYSA-N
MW364.33 g/mol
LogP1.55
Rot. Bonds4

About 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770825) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770825
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCN
InChIInChI=1S/C16H15F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(23-8)6-10-14(24-25-15(10)26)12-7-21-4-5-22-12/h4-7,23H,2-3,20H2,1H3,(H,25,26)
InChIKeyYMGWRYQEJWNCIS-UHFFFAOYSA-N
XLogP1.55
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770825) is 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCN.
What is the InChIKey of 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is YMGWRYQEJWNCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(23-8)6-10-14(24-25-15(10)26)12-7-21-4-5-22-12/h4-7,23H,2-3,20H2,1H3,(H,25,26).
What are the key properties of 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 364.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).