(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one

C29H20N4O3 — CID 75408739

IUPAC(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C29H20N4O3/c1-19-24(28(34)33(30-19)23-13-6-3-7-14-23)17-21-18-32(22-11-4-2-5-12-22)31-27(21)25-16-20-10-8-9-15-26(20)36-29(25)35/h2-18H,1H3/b24-17+
InChIKeyUSBXIYCUDCVWPQ-JJIBRWJFSA-N
MW472.50 g/mol
LogP5.45
Rot. Bonds4

About (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 75408739) has the molecular formula C29H20N4O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
PubChem CID75408739
Molecular FormulaC29H20N4O3
Molecular Weight472.50 g/mol
Exact Mass472.15
IUPAC Name(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C29H20N4O3/c1-19-24(28(34)33(30-19)23-13-6-3-7-14-23)17-21-18-32(22-11-4-2-5-12-22)31-27(21)25-16-20-10-8-9-15-26(20)36-29(25)35/h2-18H,1H3/b24-17+
InChIKeyUSBXIYCUDCVWPQ-JJIBRWJFSA-N
XLogP5.45
TPSA80.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818150
1-naphthyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 850681
3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 876573
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 976991
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
CID 1223218
3-[4-(Morpholine-4-carbonyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 1288593
(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2475487
3-benzyl-2-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]-1,3-thiazolidin-4-one
CID 2874806
5-[3-(1,3-Diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3132761
2-Phenylchromeno[4,3-c]pyrazol-4-one
CID 3856570
1-(2-ethoxybenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide
CID 24819456

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (CID 75408739) is (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
The InChIKey is USBXIYCUDCVWPQ-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H20N4O3/c1-19-24(28(34)33(30-19)23-13-6-3-7-14-23)17-21-18-32(22-11-4-2-5-12-22)31-27(21)25-16-20-10-8-9-15-26(20)36-29(25)35/h2-18H,1H3/b24-17+.
What are the key properties of (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 472.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 75408739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).