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

C19H16F3N7O — CID 150501599

IUPAC4-[[4-(2-imidazol-1-ylethyl)-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)c1CCn1ccnc1
InChIInChI=1S/C19H16F3N7O/c1-11-12(2-6-29-7-5-24-10-29)16(19(20,21)22)14(26-11)8-13-17(27-28-18(13)30)15-9-23-3-4-25-15/h3-5,7-10,26H,2,6H2,1H3,(H,28,30)
InChIKeyHXXYFFMAJOVYKY-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.49
Rot. Bonds5

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

4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 150501599) has the molecular formula C19H16F3N7O and a molecular weight of 415.38 g/mol. Its IUPAC name is 4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID150501599
Molecular FormulaC19H16F3N7O
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name4-[[4-(2-imidazol-1-ylethyl)-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)c1CCn1ccnc1
InChIInChI=1S/C19H16F3N7O/c1-11-12(2-6-29-7-5-24-10-29)16(19(20,21)22)14(26-11)8-13-17(27-28-18(13)30)15-9-23-3-4-25-15/h3-5,7-10,26H,2,6H2,1H3,(H,28,30)
InChIKeyHXXYFFMAJOVYKY-UHFFFAOYSA-N
XLogP2.49
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 150501599) is 4-[[4-(2-imidazol-1-ylethyl)-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-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-(2-imidazol-1-ylethyl)-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)c1CCn1ccnc1.
What is the InChIKey of 4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is HXXYFFMAJOVYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O/c1-11-12(2-6-29-7-5-24-10-29)16(19(20,21)22)14(26-11)8-13-17(27-28-18(13)30)15-9-23-3-4-25-15/h3-5,7-10,26H,2,6H2,1H3,(H,28,30).
What are the key properties of 4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 415.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 150501599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).