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

C21H31IN6O2S — CID 111740481

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H30N6O2S.HI/c1-22-21(26-12-9-18(16-26)19-14-24-25(2)15-19)23-13-17-5-7-20(8-6-17)30(28,29)27-10-3-4-11-27;/h5-8,14-15,18H,3-4,9-13,16H2,1-2H3,(H,22,23);1H
InChIKeyQGYMVAOXNUXXCC-UHFFFAOYSA-N
MW558.49 g/mol
LogP2.39
Rot. Bonds5

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

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740481) has the molecular formula C21H31IN6O2S and a molecular weight of 558.49 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740481
Molecular FormulaC21H31IN6O2S
Molecular Weight558.49 g/mol
Exact Mass558.13
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C21H30N6O2S.HI/c1-22-21(26-12-9-18(16-26)19-14-24-25(2)15-19)23-13-17-5-7-20(8-6-17)30(28,29)27-10-3-4-11-27;/h5-8,14-15,18H,3-4,9-13,16H2,1-2H3,(H,22,23);1H
InChIKeyQGYMVAOXNUXXCC-UHFFFAOYSA-N
XLogP2.39
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(4-cyanophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743426
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740911
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742729
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741526
N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742173
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740585
1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111741822
N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742942
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792
N-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111740580
N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741553
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111740481) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QGYMVAOXNUXXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S.HI/c1-22-21(26-12-9-18(16-26)19-14-24-25(2)15-19)23-13-17-5-7-20(8-6-17)30(28,29)27-10-3-4-11-27;/h5-8,14-15,18H,3-4,9-13,16H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).