(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one

C30H22N4O — CID 6197081

IUPAC(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc2ccccc12
InChIInChI=1S/C30H22N4O/c1-21-28(30(35)34(31-21)25-15-6-3-7-16-25)19-23-20-33(24-13-4-2-5-14-24)32-29(23)27-18-10-12-22-11-8-9-17-26(22)27/h2-20H,1H3/b28-19-
InChIKeyAJOCDRWVUVDEOL-USHMODERSA-N
MW454.53 g/mol
LogP6.50
Rot. Bonds4

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

(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 6197081) has the molecular formula C30H22N4O and a molecular weight of 454.53 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID6197081
Molecular FormulaC30H22N4O
Molecular Weight454.53 g/mol
Exact Mass454.18
IUPAC Name(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc2ccccc12
InChIInChI=1S/C30H22N4O/c1-21-28(30(35)34(31-21)25-15-6-3-7-16-25)19-23-20-33(24-13-4-2-5-14-24)32-29(23)27-18-10-12-22-11-8-9-17-26(22)27/h2-20H,1H3/b28-19-
InChIKeyAJOCDRWVUVDEOL-USHMODERSA-N
XLogP6.50
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.50
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)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one (CID 6197081) is (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc2ccccc12.
What is the InChIKey of (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is AJOCDRWVUVDEOL-USHMODERSA-N. The full InChI is InChI=1S/C30H22N4O/c1-21-28(30(35)34(31-21)25-15-6-3-7-16-25)19-23-20-33(24-13-4-2-5-14-24)32-29(23)27-18-10-12-22-11-8-9-17-26(22)27/h2-20H,1H3/b28-19-.
What are the key properties of (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
(4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 454.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-4-[(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6197081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).