(4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one

C21H19N3O — CID 3095758

IUPAC(4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
SMILESCCN1/C(=C2\C(=O)N(c3ccccc3)N=C2C)C=Cc2ccccc21
InChIInChI=1S/C21H19N3O/c1-3-23-18-12-8-7-9-16(18)13-14-19(23)20-15(2)22-24(21(20)25)17-10-5-4-6-11-17/h4-14H,3H2,1-2H3/b20-19-
InChIKeyLBCBLMHAHZYOKU-VXPUYCOJSA-N
MW329.40 g/mol
LogP4.22
Rot. Bonds2

About (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one (PubChem CID 3095758) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
PubChem CID3095758
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name(4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
SMILESCCN1/C(=C2\C(=O)N(c3ccccc3)N=C2C)C=Cc2ccccc21
InChIInChI=1S/C21H19N3O/c1-3-23-18-12-8-7-9-16(18)13-14-19(23)20-15(2)22-24(21(20)25)17-10-5-4-6-11-17/h4-14H,3H2,1-2H3/b20-19-
InChIKeyLBCBLMHAHZYOKU-VXPUYCOJSA-N
XLogP4.22
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one (CID 3095758) is (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one is CCN1/C(=C2\C(=O)N(c3ccccc3)N=C2C)C=Cc2ccccc21.
What is the InChIKey of (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is LBCBLMHAHZYOKU-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H19N3O/c1-3-23-18-12-8-7-9-16(18)13-14-19(23)20-15(2)22-24(21(20)25)17-10-5-4-6-11-17/h4-14H,3H2,1-2H3/b20-19-.
What are the key properties of (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 329.40 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1-ethylquinolin-2-ylidene)-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3095758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).