1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one

C22H21N5O — CID 70702092

IUPAC1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one
SMILESC/C(=N\Nc1cc(C)c2ccccc2n1)c1cn(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21N5O/c1-15-13-21(23-20-12-8-7-11-18(15)20)25-24-16(2)19-14-26(3)27(22(19)28)17-9-5-4-6-10-17/h4-14H,1-3H3,(H,23,25)/b24-16+
InChIKeySZYFFEIJRPJACM-LFVJCYFKSA-N
MW371.44 g/mol
LogP3.87
Rot. Bonds4

About 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one

1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one (PubChem CID 70702092) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one
PubChem CID70702092
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one
SMILESC/C(=N\Nc1cc(C)c2ccccc2n1)c1cn(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21N5O/c1-15-13-21(23-20-12-8-7-11-18(15)20)25-24-16(2)19-14-26(3)27(22(19)28)17-9-5-4-6-10-17/h4-14H,1-3H3,(H,23,25)/b24-16+
InChIKeySZYFFEIJRPJACM-LFVJCYFKSA-N
XLogP3.87
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one (CID 70702092) is 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one is C/C(=N\Nc1cc(C)c2ccccc2n1)c1cn(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one?
The InChIKey is SZYFFEIJRPJACM-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15-13-21(23-20-12-8-7-11-18(15)20)25-24-16(2)19-14-26(3)27(22(19)28)17-9-5-4-6-10-17/h4-14H,1-3H3,(H,23,25)/b24-16+.
What are the key properties of 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one?
1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one has a molecular weight of 371.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-C-methyl-N-[(4-methylquinolin-2-yl)amino]carbonimidoyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 70702092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).