methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

C19H15ClN2O3 — CID 71625446

IUPACmethyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3/c1-25-18(23)12-17-16(11-13-7-9-14(20)10-8-13)19(24)22(21-17)15-5-3-2-4-6-15/h2-11H,12H2,1H3/b16-11-
InChIKeyYHIPZVGCQGGJEG-WJDWOHSUSA-N
MW354.79 g/mol
LogP3.69
Rot. Bonds4

About methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (PubChem CID 71625446) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
PubChem CID71625446
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Namemethyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3/c1-25-18(23)12-17-16(11-13-7-9-14(20)10-8-13)19(24)22(21-17)15-5-3-2-4-6-15/h2-11H,12H2,1H3/b16-11-
InChIKeyYHIPZVGCQGGJEG-WJDWOHSUSA-N
XLogP3.69
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.69
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

methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6377871
methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6384488
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-ethoxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 4011107
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 154229841
methyl 2-[2-ethoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 6247266
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (CID 71625446) is methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The InChIKey is YHIPZVGCQGGJEG-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-25-18(23)12-17-16(11-13-7-9-14(20)10-8-13)19(24)22(21-17)15-5-3-2-4-6-15/h2-11H,12H2,1H3/b16-11-.
What are the key properties of methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate has a molecular weight of 354.79 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 71625446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).