1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine

C17H21F3N8 — CID 174001133

IUPAC1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine
SMILESC=NC(=N/C(NC)=C(\C)C(F)(F)F)Nc1cnn(C2Cc3nccn3C2)c1C
InChIInChI=1S/C17H21F3N8/c1-10(17(18,19)20)15(21-3)26-16(22-4)25-13-8-24-28(11(13)2)12-7-14-23-5-6-27(14)9-12/h5-6,8,12,21H,4,7,9H2,1-3H3,(H,25,26)/b15-10+
InChIKeyDUOYJIUWOKQATH-XNTDXEJSSA-N
MW394.41 g/mol
LogP2.67
Rot. Bonds4

About 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine

1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine (PubChem CID 174001133) has the molecular formula C17H21F3N8 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine.

Molecular Properties

Compound Name1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine
PubChem CID174001133
Molecular FormulaC17H21F3N8
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine
SMILESC=NC(=N/C(NC)=C(\C)C(F)(F)F)Nc1cnn(C2Cc3nccn3C2)c1C
InChIInChI=1S/C17H21F3N8/c1-10(17(18,19)20)15(21-3)26-16(22-4)25-13-8-24-28(11(13)2)12-7-14-23-5-6-27(14)9-12/h5-6,8,12,21H,4,7,9H2,1-3H3,(H,25,26)/b15-10+
InChIKeyDUOYJIUWOKQATH-XNTDXEJSSA-N
XLogP2.67
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine?
The IUPAC name of 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine (CID 174001133) is 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine.
What is the SMILES notation for 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine?
The canonical SMILES for 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine is C=NC(=N/C(NC)=C(\C)C(F)(F)F)Nc1cnn(C2Cc3nccn3C2)c1C.
What is the InChIKey of 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine?
The InChIKey is DUOYJIUWOKQATH-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H21F3N8/c1-10(17(18,19)20)15(21-3)26-16(22-4)25-13-8-24-28(11(13)2)12-7-14-23-5-6-27(14)9-12/h5-6,8,12,21H,4,7,9H2,1-3H3,(H,25,26)/b15-10+.
What are the key properties of 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine?
1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine has a molecular weight of 394.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl)-5-methylpyrazol-4-yl]-3-methylidene-2-[(E)-3,3,3-trifluoro-2-methyl-1-(methylamino)prop-1-enyl]guanidine is sourced from PubChem (CID 174001133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).