1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine

C17H21F3N4 — CID 67572595

IUPAC1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine
SMILES[H]/N=C1/C(C2CN(c3ccccc3)N=C2C(F)(F)F)CCCCN1C
InChIInChI=1S/C17H21F3N4/c1-23-10-6-5-9-13(16(23)21)14-11-24(12-7-3-2-4-8-12)22-15(14)17(18,19)20/h2-4,7-8,13-14,21H,5-6,9-11H2,1H3/b21-16-
InChIKeyBUJIYDSGANCCDP-PGMHBOJBSA-N
MW338.38 g/mol
LogP3.75
Rot. Bonds2

About 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine

1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine (PubChem CID 67572595) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine.

Molecular Properties

Compound Name1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine
PubChem CID67572595
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine
SMILES[H]/N=C1/C(C2CN(c3ccccc3)N=C2C(F)(F)F)CCCCN1C
InChIInChI=1S/C17H21F3N4/c1-23-10-6-5-9-13(16(23)21)14-11-24(12-7-3-2-4-8-12)22-15(14)17(18,19)20/h2-4,7-8,13-14,21H,5-6,9-11H2,1H3/b21-16-
InChIKeyBUJIYDSGANCCDP-PGMHBOJBSA-N
XLogP3.75
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine?
The IUPAC name of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine (CID 67572595) is 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine.
What is the SMILES notation for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine?
The canonical SMILES for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine is [H]/N=C1/C(C2CN(c3ccccc3)N=C2C(F)(F)F)CCCCN1C.
What is the InChIKey of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine?
The InChIKey is BUJIYDSGANCCDP-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H21F3N4/c1-23-10-6-5-9-13(16(23)21)14-11-24(12-7-3-2-4-8-12)22-15(14)17(18,19)20/h2-4,7-8,13-14,21H,5-6,9-11H2,1H3/b21-16-.
What are the key properties of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine?
1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine has a molecular weight of 338.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine is sourced from PubChem (CID 67572595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).