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

C17H27F3N6 — CID 111743257

IUPACN'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C17H27F3N6/c1-3-21-16(23-15-5-6-25(11-15)12-17(18,19)20)26-7-4-13(10-26)14-8-22-24(2)9-14/h8-9,13,15H,3-7,10-12H2,1-2H3,(H,21,23)
InChIKeyQBRUVSBZJPZXFL-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.81
Rot. Bonds4

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

N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide (PubChem CID 111743257) has the molecular formula C17H27F3N6 and a molecular weight of 372.44 g/mol. Its IUPAC name is N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide
PubChem CID111743257
Molecular FormulaC17H27F3N6
Molecular Weight372.44 g/mol
Exact Mass372.22
IUPAC NameN'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide
SMILESCC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C17H27F3N6/c1-3-21-16(23-15-5-6-25(11-15)12-17(18,19)20)26-7-4-13(10-26)14-8-22-24(2)9-14/h8-9,13,15H,3-7,10-12H2,1-2H3,(H,21,23)
InChIKeyQBRUVSBZJPZXFL-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide (CID 111743257) is N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide?
The InChIKey is QBRUVSBZJPZXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N6/c1-3-21-16(23-15-5-6-25(11-15)12-17(18,19)20)26-7-4-13(10-26)14-8-22-24(2)9-14/h8-9,13,15H,3-7,10-12H2,1-2H3,(H,21,23).
What are the key properties of N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide?
N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide has a molecular weight of 372.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).