cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium

C20H21N6O+ — CID 21058771

IUPACcyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium
SMILESCN(C)C1=NN(c2ccccc2)C(=O)/C1=[N+](/C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H21N6O/c1-23(2)15-10-12-16(13-11-15)25(14-21)18-19(24(3)4)22-26(20(18)27)17-8-6-5-7-9-17/h5-13H,1-4H3/q+1
InChIKeySZSGYDOENMRKFQ-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.24
Rot. Bonds3

About cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium

cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium (PubChem CID 21058771) has the molecular formula C20H21N6O+ and a molecular weight of 361.43 g/mol. Its IUPAC name is cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium.

Molecular Properties

Compound Namecyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium
PubChem CID21058771
Molecular FormulaC20H21N6O+
Molecular Weight361.43 g/mol
Exact Mass361.18
IUPAC Namecyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium
SMILESCN(C)C1=NN(c2ccccc2)C(=O)/C1=[N+](/C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H21N6O/c1-23(2)15-10-12-16(13-11-15)25(14-21)18-19(24(3)4)22-26(20(18)27)17-8-6-5-7-9-17/h5-13H,1-4H3/q+1
InChIKeySZSGYDOENMRKFQ-UHFFFAOYSA-N
XLogP2.24
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium?
The IUPAC name of cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium (CID 21058771) is cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium.
What is the SMILES notation for cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium?
The canonical SMILES for cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium is CN(C)C1=NN(c2ccccc2)C(=O)/C1=[N+](/C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium?
The InChIKey is SZSGYDOENMRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N6O/c1-23(2)15-10-12-16(13-11-15)25(14-21)18-19(24(3)4)22-26(20(18)27)17-8-6-5-7-9-17/h5-13H,1-4H3/q+1.
What are the key properties of cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium?
cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium has a molecular weight of 361.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[3-(dimethylamino)-5-oxo-1-phenylpyrazol-4-ylidene]-[4-(dimethylamino)phenyl]azanium is sourced from PubChem (CID 21058771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).