3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one

C21H21N7O — CID 118711149

IUPAC3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one
SMILESCc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C21H21N7O/c1-14-16(21(27(2)3)28(26-14)15-9-5-4-6-10-15)13-22-25-19-20(29)24-18-12-8-7-11-17(18)23-19/h4-13H,1-3H3,(H,23,25)(H,24,29)/b22-13+
InChIKeyWWNUJJQXWCKCJX-LPYMAVHISA-N
MW387.45 g/mol
LogP2.93
Rot. Bonds5

About 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one

3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one (PubChem CID 118711149) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one
PubChem CID118711149
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one
SMILESCc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C21H21N7O/c1-14-16(21(27(2)3)28(26-14)15-9-5-4-6-10-15)13-22-25-19-20(29)24-18-12-8-7-11-17(18)23-19/h4-13H,1-3H3,(H,23,25)(H,24,29)/b22-13+
InChIKeyWWNUJJQXWCKCJX-LPYMAVHISA-N
XLogP2.93
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one (CID 118711149) is 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one is Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
The InChIKey is WWNUJJQXWCKCJX-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N7O/c1-14-16(21(27(2)3)28(26-14)15-9-5-4-6-10-15)13-22-25-19-20(29)24-18-12-8-7-11-17(18)23-19/h4-13H,1-3H3,(H,23,25)(H,24,29)/b22-13+.
What are the key properties of 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one?
3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one has a molecular weight of 387.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[5-(dimethylamino)-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 118711149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).