1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H22F4N4O2 — CID 112822501

IUPAC1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCCN(C)CCCNC(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2/c1-25(10-11-28-2)9-5-8-23-17(27)13-12-24-26(16(13)18(20,21)22)15-7-4-3-6-14(15)19/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,23,27)
InChIKeyIXOOLTMZXNLNOV-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.73
Rot. Bonds9

About 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112822501) has the molecular formula C18H22F4N4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112822501
Molecular FormulaC18H22F4N4O2
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOCCN(C)CCCNC(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2/c1-25(10-11-28-2)9-5-8-23-17(27)13-12-24-26(16(13)18(20,21)22)15-7-4-3-6-14(15)19/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,23,27)
InChIKeyIXOOLTMZXNLNOV-UHFFFAOYSA-N
XLogP2.73
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-ethylanilino)propyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813848
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879
1-(2-fluorophenyl)-N-[4-(2-methoxyethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821605
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112827081
1-(2-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122133694
N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46549460
1-(2-fluorophenyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112820470
1-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821430
1-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112824216
N-[3-(2-fluorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39489825
2-[[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358426
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821757

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112822501) is 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COCCN(C)CCCNC(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F.
What is the InChIKey of 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IXOOLTMZXNLNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O2/c1-25(10-11-28-2)9-5-8-23-17(27)13-12-24-26(16(13)18(20,21)22)15-7-4-3-6-14(15)19/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,23,27).
What are the key properties of 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 402.39 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112822501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).