2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C17H18FN5O — CID 135505431

IUPAC2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\CCc1cnc[nH]1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H18FN5O/c1-11(20-8-7-14-9-19-10-21-14)16-12(2)22-23(17(16)24)15-5-3-13(18)4-6-15/h3-6,9-10,22H,7-8H2,1-2H3,(H,19,21)/b20-11+
InChIKeyFLRYYQQFIXRUMS-RGVLZGJSSA-N
MW327.36 g/mol
LogP2.39
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135505431) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135505431
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\CCc1cnc[nH]1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H18FN5O/c1-11(20-8-7-14-9-19-10-21-14)16-12(2)22-23(17(16)24)15-5-3-13(18)4-6-15/h3-6,9-10,22H,7-8H2,1-2H3,(H,19,21)/b20-11+
InChIKeyFLRYYQQFIXRUMS-RGVLZGJSSA-N
XLogP2.39
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one 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-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 135505431) is 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is C/C(=N\CCc1cnc[nH]1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is FLRYYQQFIXRUMS-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-11(20-8-7-14-9-19-10-21-14)16-12(2)22-23(17(16)24)15-5-3-13(18)4-6-15/h3-6,9-10,22H,7-8H2,1-2H3,(H,19,21)/b20-11+.
What are the key properties of 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 327.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135505431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).