N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

C16H20ClF3N4O — CID 119508538

IUPACN-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1cnn(-c2ccc(C)cc2)c1C(F)(F)F.Cl
InChIInChI=1S/C16H19F3N4O.ClH/c1-3-20-8-9-21-15(24)13-10-22-23(14(13)16(17,18)19)12-6-4-11(2)5-7-12;/h4-7,10,20H,3,8-9H2,1-2H3,(H,21,24);1H
InChIKeyLDEWBEGHBTVGDS-UHFFFAOYSA-N
MW376.81 g/mol
LogP2.96
Rot. Bonds6

About N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 119508538) has the molecular formula C16H20ClF3N4O and a molecular weight of 376.81 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID119508538
Molecular FormulaC16H20ClF3N4O
Molecular Weight376.81 g/mol
Exact Mass376.13
IUPAC NameN-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1cnn(-c2ccc(C)cc2)c1C(F)(F)F.Cl
InChIInChI=1S/C16H19F3N4O.ClH/c1-3-20-8-9-21-15(24)13-10-22-23(14(13)16(17,18)19)12-6-4-11(2)5-7-12;/h4-7,10,20H,3,8-9H2,1-2H3,(H,21,24);1H
InChIKeyLDEWBEGHBTVGDS-UHFFFAOYSA-N
XLogP2.96
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
N-(4-methylpentyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43060647
N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55613253
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56559163
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703
N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46549460
1-(4-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36747022
1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
N-(4-methoxybutan-2-yl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 71685118
1-(4-methylphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86933154

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (CID 119508538) is N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is CCNCCNC(=O)c1cnn(-c2ccc(C)cc2)c1C(F)(F)F.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is LDEWBEGHBTVGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O.ClH/c1-3-20-8-9-21-15(24)13-10-22-23(14(13)16(17,18)19)12-6-4-11(2)5-7-12;/h4-7,10,20H,3,8-9H2,1-2H3,(H,21,24);1H.
What are the key properties of N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 376.81 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119508538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).