1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine

C17H21FN6 — CID 89097168

IUPAC1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine
SMILES[H]/N=C(C(=N/[H])/c1ccc(F)cc1)\N1CCN(Cc2cn[nH]c2C)CC1
InChIInChI=1S/C17H21FN6/c1-12-14(10-21-22-12)11-23-6-8-24(9-7-23)17(20)16(19)13-2-4-15(18)5-3-13/h2-5,10,19-20H,6-9,11H2,1H3,(H,21,22)/b19-16+,20-17-
InChIKeyMCSUUVPRLYIMNG-YZXPOQMXSA-N
MW328.39 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine

1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine (PubChem CID 89097168) has the molecular formula C17H21FN6 and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine
PubChem CID89097168
Molecular FormulaC17H21FN6
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Name1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine
SMILES[H]/N=C(C(=N/[H])/c1ccc(F)cc1)\N1CCN(Cc2cn[nH]c2C)CC1
InChIInChI=1S/C17H21FN6/c1-12-14(10-21-22-12)11-23-6-8-24(9-7-23)17(20)16(19)13-2-4-15(18)5-3-13/h2-5,10,19-20H,6-9,11H2,1H3,(H,21,22)/b19-16+,20-17-
InChIKeyMCSUUVPRLYIMNG-YZXPOQMXSA-N
XLogP2.02
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine 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 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine (CID 89097168) is 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine is [H]/N=C(C(=N/[H])/c1ccc(F)cc1)\N1CCN(Cc2cn[nH]c2C)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine?
The InChIKey is MCSUUVPRLYIMNG-YZXPOQMXSA-N. The full InChI is InChI=1S/C17H21FN6/c1-12-14(10-21-22-12)11-23-6-8-24(9-7-23)17(20)16(19)13-2-4-15(18)5-3-13/h2-5,10,19-20H,6-9,11H2,1H3,(H,21,22)/b19-16+,20-17-.
What are the key properties of 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine?
1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine has a molecular weight of 328.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-diimine is sourced from PubChem (CID 89097168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).