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

C22H24FN3O — CID 135643681

IUPAC2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCc1ccccc1
InChIInChI=1S/C22H24FN3O/c1-2-7-21-20(16-24-15-6-10-17-8-4-3-5-9-17)22(27)26(25-21)19-13-11-18(23)12-14-19/h3-5,8-9,11-14,16,25H,2,6-7,10,15H2,1H3/b24-16+
InChIKeyWTSVCBGWUDLBOK-LFVJCYFKSA-N
MW365.45 g/mol
LogP4.31
Rot. Bonds8

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

2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 135643681) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
PubChem CID135643681
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCc1ccccc1
InChIInChI=1S/C22H24FN3O/c1-2-7-21-20(16-24-15-6-10-17-8-4-3-5-9-17)22(27)26(25-21)19-13-11-18(23)12-14-19/h3-5,8-9,11-14,16,25H,2,6-7,10,15H2,1H3/b24-16+
InChIKeyWTSVCBGWUDLBOK-LFVJCYFKSA-N
XLogP4.31
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one (CID 135643681) is 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCc1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is WTSVCBGWUDLBOK-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-2-7-21-20(16-24-15-6-10-17-8-4-3-5-9-17)22(27)26(25-21)19-13-11-18(23)12-14-19/h3-5,8-9,11-14,16,25H,2,6-7,10,15H2,1H3/b24-16+.
What are the key properties of 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 365.45 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135643681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).