(4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C20H12Cl2N2O3 — CID 11732090

IUPAC(4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1coc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C20H12Cl2N2O3/c1-11-14(20(26)24(23-11)13-5-3-2-4-6-13)7-12-10-27-18-9-17(22)16(21)8-15(18)19(12)25/h2-10H,1H3/b14-7-
InChIKeyLHKGOHRHYQJQBB-AUWJEWJLSA-N
MW399.23 g/mol
LogP4.91
Rot. Bonds2

About (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 11732090) has the molecular formula C20H12Cl2N2O3 and a molecular weight of 399.23 g/mol. Its IUPAC name is (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID11732090
Molecular FormulaC20H12Cl2N2O3
Molecular Weight399.23 g/mol
Exact Mass398.02
IUPAC Name(4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1coc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C20H12Cl2N2O3/c1-11-14(20(26)24(23-11)13-5-3-2-4-6-13)7-12-10-27-18-9-17(22)16(21)8-15(18)19(12)25/h2-10H,1H3/b14-7-
InChIKeyLHKGOHRHYQJQBB-AUWJEWJLSA-N
XLogP4.91
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.91
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

(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6040723
(4Z)-4-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650433
(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754472
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4Z)-4-[(4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754370
(4Z)-2-(3,4-dichlorophenyl)-4-[(2-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135832985
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200
2-(3,4-dichlorophenyl)-4-[(2-fluorophenyl)methylidene]-5-methylpyrazol-3-one
CID 78464044
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 11732090) is (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1coc2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is LHKGOHRHYQJQBB-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3/c1-11-14(20(26)24(23-11)13-5-3-2-4-6-13)7-12-10-27-18-9-17(22)16(21)8-15(18)19(12)25/h2-10H,1H3/b14-7-.
What are the key properties of (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 399.23 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 11732090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).