1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C21H19F3N4OS — CID 78901824

IUPAC1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F3N4OS/c1-27-13-14(19(26-27)21(22,23)24)20(29)25-11-6-12-28-15-7-2-4-9-17(15)30-18-10-5-3-8-16(18)28/h2-5,7-10,13H,6,11-12H2,1H3,(H,25,29)
InChIKeyDPWAGPILXIWEAI-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.86
Rot. Bonds5

About 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 78901824) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID78901824
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)c(C(F)(F)F)n1
InChIInChI=1S/C21H19F3N4OS/c1-27-13-14(19(26-27)21(22,23)24)20(29)25-11-6-12-28-15-7-2-4-9-17(15)30-18-10-5-3-8-16(18)28/h2-5,7-10,13H,6,11-12H2,1H3,(H,25,29)
InChIKeyDPWAGPILXIWEAI-UHFFFAOYSA-N
XLogP4.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854
4-oxo-N-(3-phenothiazin-10-ylpropyl)-3H-phthalazine-1-carboxamide
CID 55652639
N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008797
N-(3-hydroxy-4-methylpentyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 111460989
1-methyl-N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020382
4-(dimethylsulfamoyl)-N-(3-phenothiazin-10-ylpropyl)benzamide
CID 55652135
1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 94467076
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008846
N-[2-(diethylamino)-2-phenylethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008611
N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020315
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 78901824) is 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCCCN2c3ccccc3Sc3ccccc32)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DPWAGPILXIWEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-27-13-14(19(26-27)21(22,23)24)20(29)25-11-6-12-28-15-7-2-4-9-17(15)30-18-10-5-3-8-16(18)28/h2-5,7-10,13H,6,11-12H2,1H3,(H,25,29).
What are the key properties of 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-phenothiazin-10-ylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 78901824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).