N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide

C17H27F3N6 — CID 111743359

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C17H27F3N6/c1-21-16(22-7-13-3-5-25(9-13)12-17(18,19)20)26-6-4-14(11-26)15-8-23-24(2)10-15/h8,10,13-14H,3-7,9,11-12H2,1-2H3,(H,21,22)
InChIKeyVFNGXHBYLTXUJW-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.67
Rot. Bonds4

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111743359) has the molecular formula C17H27F3N6 and a molecular weight of 372.44 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111743359
Molecular FormulaC17H27F3N6
Molecular Weight372.44 g/mol
Exact Mass372.22
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C17H27F3N6/c1-21-16(22-7-13-3-5-25(9-13)12-17(18,19)20)26-6-4-14(11-26)15-8-23-24(2)10-15/h8,10,13-14H,3-7,9,11-12H2,1-2H3,(H,21,22)
InChIKeyVFNGXHBYLTXUJW-UHFFFAOYSA-N
XLogP1.67
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111742553
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742637
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119158686
N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114421
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111740624
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740495
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275
N'-methyl-3-(1-methylpyrazol-4-yl)-N-pentylpyrrolidine-1-carboximidamide
CID 111743381
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742747
N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111743657

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide (CID 111743359) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is VFNGXHBYLTXUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N6/c1-21-16(22-7-13-3-5-25(9-13)12-17(18,19)20)26-6-4-14(11-26)15-8-23-24(2)10-15/h8,10,13-14H,3-7,9,11-12H2,1-2H3,(H,21,22).
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 372.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).