4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one

C18H17FN4O — CID 629648

IUPAC4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C18H17FN4O/c1-12-17(20-14-6-10-15(11-7-14)22(2)3)18(24)23(21-12)16-8-4-13(19)5-9-16/h4-11H,1-3H3/b20-17+
InChIKeyGEAYCZXVSWXJRP-LVZFUZTISA-N
MW324.36 g/mol
LogP3.39
Rot. Bonds3

About 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one

4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one (PubChem CID 629648) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one
PubChem CID629648
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C18H17FN4O/c1-12-17(20-14-6-10-15(11-7-14)22(2)3)18(24)23(21-12)16-8-4-13(19)5-9-16/h4-11H,1-3H3/b20-17+
InChIKeyGEAYCZXVSWXJRP-LVZFUZTISA-N
XLogP3.39
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one (CID 629648) is 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)/C1=N/c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
The InChIKey is GEAYCZXVSWXJRP-LVZFUZTISA-N. The full InChI is InChI=1S/C18H17FN4O/c1-12-17(20-14-6-10-15(11-7-14)22(2)3)18(24)23(21-12)16-8-4-13(19)5-9-16/h4-11H,1-3H3/b20-17+.
What are the key properties of 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one?
4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one has a molecular weight of 324.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]imino-2-(4-fluorophenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).