N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline

C15H18F3N3O2 — CID 19626205

IUPACN-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline
SMILESCCn1nc(C(F)(F)F)cc1CNc1ccc(OC)cc1OC
InChIInChI=1S/C15H18F3N3O2/c1-4-21-10(7-14(20-21)15(16,17)18)9-19-12-6-5-11(22-2)8-13(12)23-3/h5-8,19H,4,9H2,1-3H3
InChIKeyYMHDNEXHIHXQJC-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.55
Rot. Bonds6

About N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline

N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline (PubChem CID 19626205) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline
PubChem CID19626205
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC NameN-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline
SMILESCCn1nc(C(F)(F)F)cc1CNc1ccc(OC)cc1OC
InChIInChI=1S/C15H18F3N3O2/c1-4-21-10(7-14(20-21)15(16,17)18)9-19-12-6-5-11(22-2)8-13(12)23-3/h5-8,19H,4,9H2,1-3H3
InChIKeyYMHDNEXHIHXQJC-UHFFFAOYSA-N
XLogP3.55
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-2-methoxyaniline
CID 703663
N-(2,4-Dimethoxy-phenyl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 645081
N-(2,4-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749625
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 1100804
1-(2,4-Dimethoxyphenyl)-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028486
N-(2,4-dimethoxyphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 815379
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 1113740
1-(2,4,6-Trimethoxyphenyl)pyrazole
CID 176367178
N-((1-ethyl-1H-pyrazol-5-yl)methyl)-4-methoxyaniline
CID 19619268
[(2,4-Dimethoxyphenyl)amino]{methyl[(1,3,5-trimethylpyrazol-4-yl)methyl]amino} methane-1-thione
CID 978128
N-(2,4-dimethoxyphenyl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 15993542
(2,6-Dimethoxyphenyl)-(1,3,5-trimethylpyrazol-4-yl)diazene
CID 164822438

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline?
The IUPAC name of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline (CID 19626205) is N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline is CCn1nc(C(F)(F)F)cc1CNc1ccc(OC)cc1OC.
What is the InChIKey of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline?
The InChIKey is YMHDNEXHIHXQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-4-21-10(7-14(20-21)15(16,17)18)9-19-12-6-5-11(22-2)8-13(12)23-3/h5-8,19H,4,9H2,1-3H3.
What are the key properties of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline?
N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline has a molecular weight of 329.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2,4-dimethoxyaniline is sourced from PubChem (CID 19626205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).