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

C19H25N5 — CID 111740938

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H25N5/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)
InChIKeyPWDZLKSVVOXNQV-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.12
Rot. Bonds3

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111740938) has the molecular formula C19H25N5 and a molecular weight of 323.44 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.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111740938
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H25N5/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)
InChIKeyPWDZLKSVVOXNQV-UHFFFAOYSA-N
XLogP2.12
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.12
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'}

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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;hydroiodide
CID 111740937
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-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742627
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741096
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742637
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111742553
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267

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?
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 (CID 111740938) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
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?
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 is C/N=C(/NCC1Cc2ccccc21)N1CCC(c2cnn(C)c2)C1.
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?
The InChIKey is PWDZLKSVVOXNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5/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).
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?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 323.44 g/mol, XLogP of 2.12, 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 is sourced from PubChem (CID 111740938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).