4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide

C21H20F3N5O2 — CID 137138960

IUPAC4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/NC(=O)c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C21H20F3N5O2/c1-13-17(20(31)29(27-13)16-7-5-4-6-8-16)18(21(22,23)24)25-26-19(30)14-9-11-15(12-10-14)28(2)3/h4-12,27H,1-3H3,(H,26,30)/b25-18-
InChIKeyBTGQJCSFZRJGCS-BWAHOGKJSA-N
MW431.42 g/mol
LogP3.24
Rot. Bonds5

About 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide

4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide (PubChem CID 137138960) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide
PubChem CID137138960
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/NC(=O)c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C21H20F3N5O2/c1-13-17(20(31)29(27-13)16-7-5-4-6-8-16)18(21(22,23)24)25-26-19(30)14-9-11-15(12-10-14)28(2)3/h4-12,27H,1-3H3,(H,26,30)/b25-18-
InChIKeyBTGQJCSFZRJGCS-BWAHOGKJSA-N
XLogP3.24
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]pyridine-3-carboxamide
CID 135411755
4-fluoro-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 135579257
N-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzamide
CID 129248931
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 136713177
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
3-amino-N-[(E)-1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137158426
N-(4-fluorophenyl)-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
CID 2325093
4-(4-acetyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 23468170

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide (CID 137138960) is 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/NC(=O)c1ccc(N(C)C)cc1)C(F)(F)F.
What is the InChIKey of 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide?
The InChIKey is BTGQJCSFZRJGCS-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-13-17(20(31)29(27-13)16-7-5-4-6-8-16)18(21(22,23)24)25-26-19(30)14-9-11-15(12-10-14)28(2)3/h4-12,27H,1-3H3,(H,26,30)/b25-18-.
What are the key properties of 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide?
4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide has a molecular weight of 431.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]benzamide is sourced from PubChem (CID 137138960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).