2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one

C21H22FN3O2 — CID 4203875

IUPAC2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CC(O)c1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-2-6-19-18(13-23-14-20(26)15-7-4-3-5-8-15)21(27)25(24-19)17-11-9-16(22)10-12-17/h3-5,7-13,20,24,26H,2,6,14H2,1H3/b23-13+
InChIKeyREGCBVVEIOUALK-YDZHTSKRSA-N
MW367.42 g/mol
LogP3.41
Rot. Bonds7

About 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 4203875) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
PubChem CID4203875
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CC(O)c1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-2-6-19-18(13-23-14-20(26)15-7-4-3-5-8-15)21(27)25(24-19)17-11-9-16(22)10-12-17/h3-5,7-13,20,24,26H,2,6,14H2,1H3/b23-13+
InChIKeyREGCBVVEIOUALK-YDZHTSKRSA-N
XLogP3.41
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.41
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-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one (CID 4203875) is 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CC(O)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is REGCBVVEIOUALK-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-2-6-19-18(13-23-14-20(26)15-7-4-3-5-8-15)21(27)25(24-19)17-11-9-16(22)10-12-17/h3-5,7-13,20,24,26H,2,6,14H2,1H3/b23-13+.
What are the key properties of 2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 367.42 g/mol, XLogP of 3.41, 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-[(2-hydroxy-2-phenylethyl)iminomethyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 4203875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).