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

C18H26N6O2S — CID 111742161

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H26N6O2S/c1-3-20-18(21-10-14-4-6-17(7-5-14)27(19,25)26)24-9-8-15(13-24)16-11-22-23(2)12-16/h4-7,11-12,15H,3,8-10,13H2,1-2H3,(H,20,21)(H2,19,25,26)
InChIKeyCZWDVOKTDPHXDZ-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.02
Rot. Bonds5

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

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111742161) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111742161
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H26N6O2S/c1-3-20-18(21-10-14-4-6-17(7-5-14)27(19,25)26)24-9-8-15(13-24)16-11-22-23(2)12-16/h4-7,11-12,15H,3,8-10,13H2,1-2H3,(H,20,21)(H2,19,25,26)
InChIKeyCZWDVOKTDPHXDZ-UHFFFAOYSA-N
XLogP1.02
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111742543
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111743125
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111740867
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741710
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797
3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111740827
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741319
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111741187

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 111742161) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is CZWDVOKTDPHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-3-20-18(21-10-14-4-6-17(7-5-14)27(19,25)26)24-9-8-15(13-24)16-11-22-23(2)12-16/h4-7,11-12,15H,3,8-10,13H2,1-2H3,(H,20,21)(H2,19,25,26).
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 390.51 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).