2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine

C10H12F3IN4 — CID 165069681

IUPAC2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
SMILESCn1cc(CC(=CN)/C=N/CC(F)(F)F)c(I)n1
InChIInChI=1S/C10H12F3IN4/c1-18-5-8(9(14)17-18)2-7(3-15)4-16-6-10(11,12)13/h3-5H,2,6,15H2,1H3/b7-3?,16-4+
InChIKeyXSMYQXLZWHNBME-CJYKCEKSSA-N
MW372.13 g/mol
LogP2.04
Rot. Bonds4

About 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine

2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine (PubChem CID 165069681) has the molecular formula C10H12F3IN4 and a molecular weight of 372.13 g/mol. Its IUPAC name is 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
PubChem CID165069681
Molecular FormulaC10H12F3IN4
Molecular Weight372.13 g/mol
Exact Mass372.01
IUPAC Name2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
SMILESCn1cc(CC(=CN)/C=N/CC(F)(F)F)c(I)n1
InChIInChI=1S/C10H12F3IN4/c1-18-5-8(9(14)17-18)2-7(3-15)4-16-6-10(11,12)13/h3-5H,2,6,15H2,1H3/b7-3?,16-4+
InChIKeyXSMYQXLZWHNBME-CJYKCEKSSA-N
XLogP2.04
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.13
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The IUPAC name of 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine (CID 165069681) is 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine.
What is the SMILES notation for 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The canonical SMILES for 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine is Cn1cc(CC(=CN)/C=N/CC(F)(F)F)c(I)n1.
What is the InChIKey of 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The InChIKey is XSMYQXLZWHNBME-CJYKCEKSSA-N. The full InChI is InChI=1S/C10H12F3IN4/c1-18-5-8(9(14)17-18)2-7(3-15)4-16-6-10(11,12)13/h3-5H,2,6,15H2,1H3/b7-3?,16-4+.
What are the key properties of 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine has a molecular weight of 372.13 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine is sourced from PubChem (CID 165069681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).