N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C19H27N5S — CID 111749609

IUPACN'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(C)c1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C19H27N5S/c1-20-19(21-10-8-16-12-22-23(2)13-16)24-11-9-17(14-24)15-25-18-6-4-3-5-7-18/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,20,21)
InChIKeyHUZCBPSUZOSYAF-UHFFFAOYSA-N
MW357.53 g/mol
LogP2.65
Rot. Bonds6

About N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111749609) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111749609
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC NameN'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(C)c1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C19H27N5S/c1-20-19(21-10-8-16-12-22-23(2)13-16)24-11-9-17(14-24)15-25-18-6-4-3-5-7-18/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,20,21)
InChIKeyHUZCBPSUZOSYAF-UHFFFAOYSA-N
XLogP2.65
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 52.65
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-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749009
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748994
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749144
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748831
N-[4-(diethylamino)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749023
N-(4-ethoxybutyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749529

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111749609) is N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCCc1cnn(C)c1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is HUZCBPSUZOSYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-20-19(21-10-8-16-12-22-23(2)13-16)24-11-9-17(14-24)15-25-18-6-4-3-5-7-18/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,20,21).
What are the key properties of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 357.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111749609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).