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

C30H28N4O2 — CID 42917278

IUPAC(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C30H28N4O2/c1-21(2)20-36-27-16-14-23(15-17-27)29-24(19-33(32-29)25-10-6-4-7-11-25)18-28-22(3)31-34(30(28)35)26-12-8-5-9-13-26/h4-19,21H,20H2,1-3H3/b28-18+
InChIKeyVRRBGVRHQVKREE-MTDXEUNCSA-N
MW476.58 g/mol
LogP6.38
Rot. Bonds7

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

(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 42917278) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
PubChem CID42917278
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C30H28N4O2/c1-21(2)20-36-27-16-14-23(15-17-27)29-24(19-33(32-29)25-10-6-4-7-11-25)18-28-22(3)31-34(30(28)35)26-12-8-5-9-13-26/h4-19,21H,20H2,1-3H3/b28-18+
InChIKeyVRRBGVRHQVKREE-MTDXEUNCSA-N
XLogP6.38
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4700154
(4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6192336
N-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 740208
2-(4-methylphenyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3707254
4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 3291885
(4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
CID 6390415
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 6197081
(4E)-5-methyl-2-phenyl-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]pyrazol-3-one
CID 6509423
3-(2-methoxyethyl)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3768308
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5200624
5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5210045
4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
CID 139235497

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (CID 42917278) is (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC(C)C)cc1.
What is the InChIKey of (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
The InChIKey is VRRBGVRHQVKREE-MTDXEUNCSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-21(2)20-36-27-16-14-23(15-17-27)29-24(19-33(32-29)25-10-6-4-7-11-25)18-28-22(3)31-34(30(28)35)26-12-8-5-9-13-26/h4-19,21H,20H2,1-3H3/b28-18+.
What are the key properties of (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 476.58 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 42917278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).