N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C15H21BrIN5S — CID 111740971

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(Br)cs1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C15H20BrN5S.HI/c1-17-15(18-7-14-5-13(16)10-22-14)21-4-3-11(9-21)12-6-19-20(2)8-12;/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,17,18);1H
InChIKeyZZUWOFJPAVHJAE-UHFFFAOYSA-N
MW510.24 g/mol
LogP3.43
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740971) has the molecular formula C15H21BrIN5S and a molecular weight of 510.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740971
Molecular FormulaC15H21BrIN5S
Molecular Weight510.24 g/mol
Exact Mass508.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(Br)cs1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C15H20BrN5S.HI/c1-17-15(18-7-14-5-13(16)10-22-14)21-4-3-11(9-21)12-6-19-20(2)8-12;/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,17,18);1H
InChIKeyZZUWOFJPAVHJAE-UHFFFAOYSA-N
XLogP3.43
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.24
LogP ≤ 53.43
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743293
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143749
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143691
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide
CID 119143792
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143831
N'-methyl-3-(1-methylpyrazol-4-yl)-N-nonylpyrrolidine-1-carboximidamide;hydroiodide
CID 111742988
N-hexyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740555
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N-(2-cyclopentylethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119143744
N-(2-methoxyethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742275

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111740971) is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cc(Br)cs1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZZUWOFJPAVHJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5S.HI/c1-17-15(18-7-14-5-13(16)10-22-14)21-4-3-11(9-21)12-6-19-20(2)8-12;/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,17,18);1H.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 510.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).