5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride

C21H19ClN4O2 — CID 82017966

IUPAC5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride
SMILESCC1=[N+](c2ccccc2)NC(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O.[Cl-]
InChIInChI=1S/C21H18N4O2.ClH/c1-14-18(21(27)25(22-14)17-11-7-4-8-12-17)13-19-15(2)24(23-20(19)26)16-9-5-3-6-10-16;/h3-13H,1-2H3,(H,23,26);1H
InChIKeyJFPRAHCEEOPIIJ-UHFFFAOYSA-N
MW394.86 g/mol
LogP-0.29
Rot. Bonds3

About 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride

5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride (PubChem CID 82017966) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride.

Molecular Properties

Compound Name5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride
PubChem CID82017966
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride
SMILESCC1=[N+](c2ccccc2)NC(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O.[Cl-]
InChIInChI=1S/C21H18N4O2.ClH/c1-14-18(21(27)25(22-14)17-11-7-4-8-12-17)13-19-15(2)24(23-20(19)26)16-9-5-3-6-10-16;/h3-13H,1-2H3,(H,23,26);1H
InChIKeyJFPRAHCEEOPIIJ-UHFFFAOYSA-N
XLogP-0.29
TPSA69.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride?
The IUPAC name of 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride (CID 82017966) is 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride.
What is the SMILES notation for 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride?
The canonical SMILES for 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride is CC1=[N+](c2ccccc2)NC(=O)/C1=C\c1c(C)[nH]n(-c2ccccc2)c1=O.[Cl-].
What is the InChIKey of 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride?
The InChIKey is JFPRAHCEEOPIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.ClH/c1-14-18(21(27)25(22-14)17-11-7-4-8-12-17)13-19-15(2)24(23-20(19)26)16-9-5-3-6-10-16;/h3-13H,1-2H3,(H,23,26);1H.
What are the key properties of 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride?
5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride has a molecular weight of 394.86 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride is sourced from PubChem (CID 82017966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).