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

C19H22FN5O — CID 135505433

IUPAC2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCc1cnc[nH]1
InChIInChI=1S/C19H22FN5O/c1-3-4-17-18(13(2)22-10-9-15-11-21-12-23-15)19(26)25(24-17)16-7-5-14(20)6-8-16/h5-8,11-12,24H,3-4,9-10H2,1-2H3,(H,21,23)/b22-13+
InChIKeyVAONBEMGSCCCOV-LPYMAVHISA-N
MW355.42 g/mol
LogP3.03
Rot. Bonds7

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

2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 135505433) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
PubChem CID135505433
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCc1cnc[nH]1
InChIInChI=1S/C19H22FN5O/c1-3-4-17-18(13(2)22-10-9-15-11-21-12-23-15)19(26)25(24-17)16-7-5-14(20)6-8-16/h5-8,11-12,24H,3-4,9-10H2,1-2H3,(H,21,23)/b22-13+
InChIKeyVAONBEMGSCCCOV-LPYMAVHISA-N
XLogP3.03
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 135505433) is 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCc1cnc[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is VAONBEMGSCCCOV-LPYMAVHISA-N. The full InChI is InChI=1S/C19H22FN5O/c1-3-4-17-18(13(2)22-10-9-15-11-21-12-23-15)19(26)25(24-17)16-7-5-14(20)6-8-16/h5-8,11-12,24H,3-4,9-10H2,1-2H3,(H,21,23)/b22-13+.
What are the key properties of 2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[N-[2-(1H-imidazol-5-yl)ethyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 355.42 g/mol, XLogP of 3.03, 7 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-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135505433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).