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

C20H29N5S — CID 111749009

IUPACN'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCn1cc(C)cn1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C20H29N5S/c1-17-13-23-25(14-17)11-6-10-22-20(21-2)24-12-9-18(15-24)16-26-19-7-4-3-5-8-19/h3-5,7-8,13-14,18H,6,9-12,15-16H2,1-2H3,(H,21,22)
InChIKeyLJZFIHUAWIFBLG-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.27
Rot. Bonds7

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

N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111749009) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111749009
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC NameN'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCCCn1cc(C)cn1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C20H29N5S/c1-17-13-23-25(14-17)11-6-10-22-20(21-2)24-12-9-18(15-24)16-26-19-7-4-3-5-8-19/h3-5,7-8,13-14,18H,6,9-12,15-16H2,1-2H3,(H,21,22)
InChIKeyLJZFIHUAWIFBLG-UHFFFAOYSA-N
XLogP3.27
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111724857
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749609
N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749400
N'-methyl-N-(4-morpholin-4-ylbutyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748691
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
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748964
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
1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111749141

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111749009) is N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCCCn1cc(C)cn1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is LJZFIHUAWIFBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-17-13-23-25(14-17)11-6-10-22-20(21-2)24-12-9-18(15-24)16-26-19-7-4-3-5-8-19/h3-5,7-8,13-14,18H,6,9-12,15-16H2,1-2H3,(H,21,22).
What are the key properties of N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 371.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111749009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).