N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H18ClF3N4O2 — CID 166208969

IUPACN-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)CCOc1ccc(NC(=O)c2cn(C)nc2C(F)(F)F)cc1Cl
InChIInChI=1S/C16H18ClF3N4O2/c1-23(2)6-7-26-13-5-4-10(8-12(13)17)21-15(25)11-9-24(3)22-14(11)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,21,25)
InChIKeyDGGKEZWWWUZIMJ-UHFFFAOYSA-N
MW390.79 g/mol
LogP3.29
Rot. Bonds6

About N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 166208969) has the molecular formula C16H18ClF3N4O2 and a molecular weight of 390.79 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID166208969
Molecular FormulaC16H18ClF3N4O2
Molecular Weight390.79 g/mol
Exact Mass390.11
IUPAC NameN-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)CCOc1ccc(NC(=O)c2cn(C)nc2C(F)(F)F)cc1Cl
InChIInChI=1S/C16H18ClF3N4O2/c1-23(2)6-7-26-13-5-4-10(8-12(13)17)21-15(25)11-9-24(3)22-14(11)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,21,25)
InChIKeyDGGKEZWWWUZIMJ-UHFFFAOYSA-N
XLogP3.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008367
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86964000
2,6-dichloro-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]pyridine-4-carboxamide
CID 86964022
(2R)-2-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]propanamide
CID 119862046
1-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008593
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide;2-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 161187250
N-(4-chloro-3-fluoroiodanuidylphenyl)-2-[2-(dimethylamino)ethoxy]benzamide
CID 163510336
N-[4-(methanesulfonamido)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020352
1-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78889852
N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008609
4-amino-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]pentanamide;dihydrochloride
CID 120564955
2-butyl-N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-benzofuran-3-carboxamide
CID 167782612

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 166208969) is N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CN(C)CCOc1ccc(NC(=O)c2cn(C)nc2C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DGGKEZWWWUZIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O2/c1-23(2)6-7-26-13-5-4-10(8-12(13)17)21-15(25)11-9-24(3)22-14(11)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3,(H,21,25).
What are the key properties of N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 390.79 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 166208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).