(E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine

C11H14F3N3 — CID 145048658

IUPAC(E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)c1cn(CCC(F)(F)F)nc1C
InChIInChI=1S/C11H14F3N3/c1-8(3-5-15)10-7-17(16-9(10)2)6-4-11(12,13)14/h3,5,7,15H,4,6H2,1-2H3/b8-3+,15-5+
InChIKeyKIOUQERMMVABDQ-BROROUCOSA-N
MW245.25 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine

(E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine (PubChem CID 145048658) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine
PubChem CID145048658
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name(E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)c1cn(CCC(F)(F)F)nc1C
InChIInChI=1S/C11H14F3N3/c1-8(3-5-15)10-7-17(16-9(10)2)6-4-11(12,13)14/h3,5,7,15H,4,6H2,1-2H3/b8-3+,15-5+
InChIKeyKIOUQERMMVABDQ-BROROUCOSA-N
XLogP3.20
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)ethanamine
CID 17024698
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]ethan-1-amine hydrochloride
CID 165984007
2-[[1-(2-Cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2309217
4-(1,5-Dimethyl-1H-pyrazol-4-yl)-2-mercapto-6-(trifluoromethyl)nicotinonitrile
CID 7019347
4-Tert-butyl-3-(difluoromethyl)-1-methylpyrazole
CID 57709328
4-Tert-butyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157397
4-Tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157500
1-Methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59256480
1-Methyl-4-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 59458811
3-(difluoromethyl)-4-ethenyl-1-methyl-1H-pyrazole
CID 59499487
(1R)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethanamine
CID 59544169
1-[5-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
CID 59544184

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine?
The IUPAC name of (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine (CID 145048658) is (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine?
The canonical SMILES for (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine is [H]/N=C/C=C(\C)c1cn(CCC(F)(F)F)nc1C.
What is the InChIKey of (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine?
The InChIKey is KIOUQERMMVABDQ-BROROUCOSA-N. The full InChI is InChI=1S/C11H14F3N3/c1-8(3-5-15)10-7-17(16-9(10)2)6-4-11(12,13)14/h3,5,7,15H,4,6H2,1-2H3/b8-3+,15-5+.
What are the key properties of (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine?
(E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine has a molecular weight of 245.25 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]but-2-en-1-imine is sourced from PubChem (CID 145048658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).