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

C19H24F3N5O — CID 111742747

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H24F3N5O/c1-23-18(27-7-6-15(12-27)16-10-25-26(2)11-16)24-9-14-4-3-5-17(8-14)28-13-19(20,21)22/h3-5,8,10-11,15H,6-7,9,12-13H2,1-2H3,(H,23,24)
InChIKeyKSTBUDZMHKFDDE-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.93
Rot. Bonds5

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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111742747) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111742747
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1cccc(OCC(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H24F3N5O/c1-23-18(27-7-6-15(12-27)16-10-25-26(2)11-16)24-9-14-4-3-5-17(8-14)28-13-19(20,21)22/h3-5,8,10-11,15H,6-7,9,12-13H2,1-2H3,(H,23,24)
InChIKeyKSTBUDZMHKFDDE-UHFFFAOYSA-N
XLogP2.93
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.93
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-[[3-(2,2-difluoroethoxy)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742998
N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742336
N-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111740624
N-[(3-bromophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743293
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740965
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide
CID 111741192
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740618
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740617
N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742942
2-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111741755

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111742747) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1cccc(OCC(F)(F)F)c1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is KSTBUDZMHKFDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-23-18(27-7-6-15(12-27)16-10-25-26(2)11-16)24-9-14-4-3-5-17(8-14)28-13-19(20,21)22/h3-5,8,10-11,15H,6-7,9,12-13H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 395.43 g/mol, XLogP of 2.93, 5 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-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).