2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one

C19H22FN5O — CID 4234710

IUPAC2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H22FN5O/c1-2-4-18-17(13-21-9-3-11-24-12-10-22-14-24)19(26)25(23-18)16-7-5-15(20)6-8-16/h5-8,10,12-14,23H,2-4,9,11H2,1H3/b21-13+
InChIKeyQEJSWPZFMSMURD-FYJGNVAPSA-N
MW355.42 g/mol
LogP2.96
Rot. Bonds8

About 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 4234710) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
PubChem CID4234710
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C19H22FN5O/c1-2-4-18-17(13-21-9-3-11-24-12-10-22-14-24)19(26)25(23-18)16-7-5-15(20)6-8-16/h5-8,10,12-14,23H,2-4,9,11H2,1H3/b21-13+
InChIKeyQEJSWPZFMSMURD-FYJGNVAPSA-N
XLogP2.96
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one (CID 4234710) is 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCn1ccnc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is QEJSWPZFMSMURD-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-2-4-18-17(13-21-9-3-11-24-12-10-22-14-24)19(26)25(23-18)16-7-5-15(20)6-8-16/h5-8,10,12-14,23H,2-4,9,11H2,1H3/b21-13+.
What are the key properties of 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 355.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(3-imidazol-1-ylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 4234710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).