N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C19H26IN5 — CID 111740937

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C19H25N5.HI/c1-20-19(21-10-16-9-14-5-3-4-6-18(14)16)24-8-7-15(13-24)17-11-22-23(2)12-17;/h3-6,11-12,15-16H,7-10,13H2,1-2H3,(H,20,21);1H
InChIKeyBPIUCWZCZCJJER-UHFFFAOYSA-N
MW451.36 g/mol
LogP2.74
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740937) has the molecular formula C19H26IN5 and a molecular weight of 451.36 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740937
Molecular FormulaC19H26IN5
Molecular Weight451.36 g/mol
Exact Mass451.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C19H25N5.HI/c1-20-19(21-10-16-9-14-5-3-4-6-18(14)16)24-8-7-15(13-24)17-11-22-23(2)12-17;/h3-6,11-12,15-16H,7-10,13H2,1-2H3,(H,20,21);1H
InChIKeyBPIUCWZCZCJJER-UHFFFAOYSA-N
XLogP2.74
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740938
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119156297
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742294
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144211
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907
N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741957
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740463
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302030
N-[2-(2-fluorophenyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743346

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111740937) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1Cc2ccccc21)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BPIUCWZCZCJJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5.HI/c1-20-19(21-10-16-9-14-5-3-4-6-18(14)16)24-8-7-15(13-24)17-11-22-23(2)12-17;/h3-6,11-12,15-16H,7-10,13H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 451.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).