N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H26F3N5O3 — CID 46880095

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1
InChIInChI=1S/C24H26F3N5O3/c1-28-8-9-29-14-16-4-2-6-18(12-16)32-19(13-21(31-32)24(25,26)27)23(33)30-15-17-5-3-7-20-22(17)35-11-10-34-20/h2-7,12-13,28-29H,8-11,14-15H2,1H3,(H,30,33)
InChIKeyCVJPIIHCIDASSV-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.90
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880095) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880095
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1
InChIInChI=1S/C24H26F3N5O3/c1-28-8-9-29-14-16-4-2-6-18(12-16)32-19(13-21(31-32)24(25,26)27)23(33)30-15-17-5-3-7-20-22(17)35-11-10-34-20/h2-7,12-13,28-29H,8-11,14-15H2,1H3,(H,30,33)
InChIKeyCVJPIIHCIDASSV-UHFFFAOYSA-N
XLogP2.90
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-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

Pyrazole scaffold, 1b
CID 25218466
N-[(3,4-Dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022664
N-(1-{2-[(dimethylamino)methyl]phenyl}piperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648157
1-(4-methoxyphenyl)-N-{1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648158
N-(2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25216415
1-(3-((2-aminoethylamino)methyl)phenyl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46879898
N-(2-ethoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880044
N-(5-fluoro-2-methoxybenzyl)-1-(3-((2-(methylamino)ethylamino)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 46880096
2-[4-oxo-2-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrazin-5-yl]-N-propan-2-ylacetamide
CID 49865507
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 658961
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]butanamide
CID 16022690
N-[(3,4-Dimethoxyphenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022696

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880095) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CVJPIIHCIDASSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-28-8-9-29-14-16-4-2-6-18(12-16)32-19(13-21(31-32)24(25,26)27)23(33)30-15-17-5-3-7-20-22(17)35-11-10-34-20/h2-7,12-13,28-29H,8-11,14-15H2,1H3,(H,30,33).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).