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

C17H21F3N4 — CID 2337630

IUPAC1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESFC(F)(F)c1cccc(N2CCC(/N=C/N3CCCCCC3)=N2)c1
InChIInChI=1S/C17H21F3N4/c18-17(19,20)14-6-5-7-15(12-14)24-11-8-16(22-24)21-13-23-9-3-1-2-4-10-23/h5-7,12-13H,1-4,8-11H2/b21-13+
InChIKeyUHKKLRYDLVCQJD-FYJGNVAPSA-N
MW338.38 g/mol
LogP4.13
Rot. Bonds2

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

1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (PubChem CID 2337630) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
PubChem CID2337630
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESFC(F)(F)c1cccc(N2CCC(/N=C/N3CCCCCC3)=N2)c1
InChIInChI=1S/C17H21F3N4/c18-17(19,20)14-6-5-7-15(12-14)24-11-8-16(22-24)21-13-23-9-3-1-2-4-10-23/h5-7,12-13H,1-4,8-11H2/b21-13+
InChIKeyUHKKLRYDLVCQJD-FYJGNVAPSA-N
XLogP4.13
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_C(3)', 'substructure': 'N/A'}, {'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-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The IUPAC name of 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (CID 2337630) is 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.
What is the SMILES notation for 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The canonical SMILES for 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is FC(F)(F)c1cccc(N2CCC(/N=C/N3CCCCCC3)=N2)c1.
What is the InChIKey of 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The InChIKey is UHKKLRYDLVCQJD-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H21F3N4/c18-17(19,20)14-6-5-7-15(12-14)24-11-8-16(22-24)21-13-23-9-3-1-2-4-10-23/h5-7,12-13H,1-4,8-11H2/b21-13+.
What are the key properties of 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine has a molecular weight of 338.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is sourced from PubChem (CID 2337630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).