2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C18H11ClFN2O3- — CID 7219101

IUPAC2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccccc1F
InChIInChI=1S/C18H12ClFN2O3/c1-10-13(8-11-4-2-3-5-16(11)20)17(23)22(21-10)12-6-7-15(19)14(9-12)18(24)25/h2-9H,1H3,(H,24,25)/p-1/b13-8+
InChIKeyCWULPOPPJRTXKR-MDWZMJQESA-M
MW357.75 g/mol
LogP2.65
Rot. Bonds3

About 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7219101) has the molecular formula C18H11ClFN2O3- and a molecular weight of 357.75 g/mol. Its IUPAC name is 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7219101
Molecular FormulaC18H11ClFN2O3-
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccccc1F
InChIInChI=1S/C18H12ClFN2O3/c1-10-13(8-11-4-2-3-5-16(11)20)17(23)22(21-10)12-6-7-15(19)14(9-12)18(24)25/h2-9H,1H3,(H,24,25)/p-1/b13-8+
InChIKeyCWULPOPPJRTXKR-MDWZMJQESA-M
XLogP2.65
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
2-chloro-5-[4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7115472
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
(4E)-2-(3,4-dichlorophenyl)-4-[(2-hydroxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 135475158
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
2-chloro-5-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6737576
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-methyl-2-naphthalen-2-ylpyrazol-3-one
CID 7827599
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767
2-chloro-5-[(4Z)-3-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 5290436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7219101) is 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccccc1F.
What is the InChIKey of 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is CWULPOPPJRTXKR-MDWZMJQESA-M. The full InChI is InChI=1S/C18H12ClFN2O3/c1-10-13(8-11-4-2-3-5-16(11)20)17(23)22(21-10)12-6-7-15(19)14(9-12)18(24)25/h2-9H,1H3,(H,24,25)/p-1/b13-8+.
What are the key properties of 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 357.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4E)-4-[(2-fluorophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7219101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).