(4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C22H20N4O — CID 1275683

IUPAC(4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccnc2)c1C
InChIInChI=1S/C22H20N4O/c1-15-12-18(17(3)25(15)20-10-7-11-23-14-20)13-21-16(2)24-26(22(21)27)19-8-5-4-6-9-19/h4-14H,1-3H3/b21-13-
InChIKeyREBPHPLMEBXQFT-BKUYFWCQSA-N
MW356.43 g/mol
LogP4.30
Rot. Bonds3

About (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 1275683) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID1275683
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccnc2)c1C
InChIInChI=1S/C22H20N4O/c1-15-12-18(17(3)25(15)20-10-7-11-23-14-20)13-21-16(2)24-26(22(21)27)19-8-5-4-6-9-19/h4-14H,1-3H3/b21-13-
InChIKeyREBPHPLMEBXQFT-BKUYFWCQSA-N
XLogP4.30
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 1275683) is (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccnc2)c1C.
What is the InChIKey of (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is REBPHPLMEBXQFT-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-12-18(17(3)25(15)20-10-7-11-23-14-20)13-21-16(2)24-26(22(21)27)19-8-5-4-6-9-19/h4-14H,1-3H3/b21-13-.
What are the key properties of (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 356.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1275683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).