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

C20H13ClN2O3 — CID 6040723

IUPAC(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H13ClN2O3/c1-12-16(20(25)23(22-12)15-5-3-2-4-6-15)9-13-11-26-18-8-7-14(21)10-17(18)19(13)24/h2-11H,1H3/b16-9-
InChIKeyQJYKPOJJPVDOLT-SXGWCWSVSA-N
MW364.79 g/mol
LogP4.25
Rot. Bonds2

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

(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6040723) has the molecular formula C20H13ClN2O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID6040723
Molecular FormulaC20H13ClN2O3
Molecular Weight364.79 g/mol
Exact Mass364.06
IUPAC Name(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C20H13ClN2O3/c1-12-16(20(25)23(22-12)15-5-3-2-4-6-15)9-13-11-26-18-8-7-14(21)10-17(18)19(13)24/h2-11H,1H3/b16-9-
InChIKeyQJYKPOJJPVDOLT-SXGWCWSVSA-N
XLogP4.25
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 54.25
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-[(6,7-dichloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 11732090
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754472
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 10641700
(4Z)-4-[(4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754370
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 7165944
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 135603200

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6040723) is (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is QJYKPOJJPVDOLT-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H13ClN2O3/c1-12-16(20(25)23(22-12)15-5-3-2-4-6-15)9-13-11-26-18-8-7-14(21)10-17(18)19(13)24/h2-11H,1H3/b16-9-.
What are the key properties of (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 364.79 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6040723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).