N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C17H21F3N4O2 — CID 87008766

IUPACN-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cn(C)nc2C(F)(F)F)N(C)C)c1
InChIInChI=1S/C17H21F3N4O2/c1-23(2)14(11-6-5-7-12(8-11)26-4)9-21-16(25)13-10-24(3)22-15(13)17(18,19)20/h5-8,10,14H,9H2,1-4H3,(H,21,25)
InChIKeyZREMDUOTKRUWIH-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.48
Rot. Bonds6

About N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008766) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008766
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC NameN-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(C(CNC(=O)c2cn(C)nc2C(F)(F)F)N(C)C)c1
InChIInChI=1S/C17H21F3N4O2/c1-23(2)14(11-6-5-7-12(8-11)26-4)9-21-16(25)13-10-24(3)22-15(13)17(18,19)20/h5-8,10,14H,9H2,1-4H3,(H,21,25)
InChIKeyZREMDUOTKRUWIH-UHFFFAOYSA-N
XLogP2.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008611
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
1-benzyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-phenylpyrazole-4-carboxamide
CID 42916251
N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8795909
2-bromo-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 8795965
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-hydroxynaphthalene-2-carboxamide
CID 55337121
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2,3-dimethoxybenzamide
CID 45001541
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-hydroxy-5-methylbenzamide
CID 51186736
N-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 95463957
4-bromo-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78885113
(2S)-2-amino-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-(3-methoxyphenyl)propanamide
CID 99792628
2-bromo-5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 78849646

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008766) is N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1cccc(C(CNC(=O)c2cn(C)nc2C(F)(F)F)N(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZREMDUOTKRUWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-23(2)14(11-6-5-7-12(8-11)26-4)9-21-16(25)13-10-24(3)22-15(13)17(18,19)20/h5-8,10,14H,9H2,1-4H3,(H,21,25).
What are the key properties of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).