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

C18H23ClF3N3O2 — CID 144721801

IUPACN-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H23ClF3N3O2/c1-4-5-25(2)11-13-10-23-24-17(13)12-8-14(18(20,21)22)16(19)15(9-12)27-7-6-26-3/h8-10H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyMVLNELYIHHLDJN-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.62
Rot. Bonds9

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

N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine (PubChem CID 144721801) has the molecular formula C18H23ClF3N3O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
PubChem CID144721801
Molecular FormulaC18H23ClF3N3O2
Molecular Weight405.85 g/mol
Exact Mass405.14
IUPAC NameN-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
SMILESCCCN(C)Cc1cn[nH]c1-c1cc(OCCOC)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H23ClF3N3O2/c1-4-5-25(2)11-13-10-23-24-17(13)12-8-14(18(20,21)22)16(19)15(9-12)27-7-6-26-3/h8-10H,4-7,11H2,1-3H3,(H,23,24)
InChIKeyMVLNELYIHHLDJN-UHFFFAOYSA-N
XLogP4.62
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methylpropan-1-amine?
The IUPAC name of N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine (CID 144721801) is N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine is CCCN(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-methylpropan-1-amine?
The InChIKey is MVLNELYIHHLDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O2/c1-4-5-25(2)11-13-10-23-24-17(13)12-8-14(18(20,21)22)16(19)15(9-12)27-7-6-26-3/h8-10H,4-7,11H2,1-3H3,(H,23,24).
What are the key properties of N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine?
N-[[5-[4-chloro-3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine has a molecular weight of 405.85 g/mol, XLogP of 4.62, 9 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-methylpropan-1-amine is sourced from PubChem (CID 144721801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).