N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide

C21H24F3N5 — CID 111996003

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H24F3N5/c1-3-25-20(29-11-9-17(15-29)18-13-27-28(2)14-18)26-10-5-7-16-6-4-8-19(12-16)21(22,23)24/h4,6,8,12-14,17H,3,9-11,15H2,1-2H3,(H,25,26)
InChIKeyTXTKKCWILYMLGM-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.25
Rot. Bonds3

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide (PubChem CID 111996003) has the molecular formula C21H24F3N5 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
PubChem CID111996003
Molecular FormulaC21H24F3N5
Molecular Weight403.45 g/mol
Exact Mass403.20
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H24F3N5/c1-3-25-20(29-11-9-17(15-29)18-13-27-28(2)14-18)26-10-5-7-16-6-4-8-19(12-16)21(22,23)24/h4,6,8,12-14,17H,3,9-11,15H2,1-2H3,(H,25,26)
InChIKeyTXTKKCWILYMLGM-UHFFFAOYSA-N
XLogP3.25
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(pyrrolidin-1-ylmethyl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996401
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide
CID 111741192
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741616
3-(ethoxymethyl)-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111997217
4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
CID 111547072
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111981979
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119156325
N-ethyl-N'-[2-methyl-2-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740695
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743145
N-ethyl-N'-[(4-ethylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741158
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide (CID 111996003) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
The InChIKey is TXTKKCWILYMLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5/c1-3-25-20(29-11-9-17(15-29)18-13-27-28(2)14-18)26-10-5-7-16-6-4-8-19(12-16)21(22,23)24/h4,6,8,12-14,17H,3,9-11,15H2,1-2H3,(H,25,26).
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide has a molecular weight of 403.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).