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

C16H26F3IN6 — CID 111742690

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C16H25F3N6.HI/c1-20-15(22-14-4-5-24(10-14)11-16(17,18)19)25-6-3-12(9-25)13-7-21-23(2)8-13;/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,20,22);1H
InChIKeyBXLJNVHQPJIHGE-UHFFFAOYSA-N
MW486.32 g/mol
LogP2.04
Rot. Bonds3

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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111742690) has the molecular formula C16H26F3IN6 and a molecular weight of 486.32 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111742690
Molecular FormulaC16H26F3IN6
Molecular Weight486.32 g/mol
Exact Mass486.12
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C16H25F3N6.HI/c1-20-15(22-14-4-5-24(10-14)11-16(17,18)19)25-6-3-12(9-25)13-7-21-23(2)8-13;/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,20,22);1H
InChIKeyBXLJNVHQPJIHGE-UHFFFAOYSA-N
XLogP2.04
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 52.04
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111742690) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BXLJNVHQPJIHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N6.HI/c1-20-15(22-14-4-5-24(10-14)11-16(17,18)19)25-6-3-12(9-25)13-7-21-23(2)8-13;/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,20,22);1H.
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 486.32 g/mol, XLogP of 2.04, 3 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]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111742690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).