N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C19H25ClF3N3O2 — CID 148994245

IUPACN-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H25ClF3N3O2/c1-4-5-6-26(2)12-14-11-24-25-18(14)13-9-15(19(21,22)23)17(20)16(10-13)28-8-7-27-3/h9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyPYHIBOHUHRJYIU-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.01
Rot. Bonds10

About N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 148994245) has the molecular formula C19H25ClF3N3O2 and a molecular weight of 419.88 g/mol. Its IUPAC name is N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID148994245
Molecular FormulaC19H25ClF3N3O2
Molecular Weight419.88 g/mol
Exact Mass419.16
IUPAC NameN-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H25ClF3N3O2/c1-4-5-6-26(2)12-14-11-24-25-18(14)13-9-15(19(21,22)23)17(20)16(10-13)28-8-7-27-3/h9-11H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyPYHIBOHUHRJYIU-UHFFFAOYSA-N
XLogP5.01
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 148994245) is N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is PYHIBOHUHRJYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N3O2/c1-4-5-6-26(2)12-14-11-24-25-18(14)13-9-15(19(21,22)23)17(20)16(10-13)28-8-7-27-3/h9-11H,4-8,12H2,1-3H3,(H,24,25).
What are the key properties of N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 419.88 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 148994245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).