N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C16H26N8 — CID 111740788

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C16H26N8/c1-5-17-16(18-9-15-21-20-12(2)23(15)4)24-7-6-13(11-24)14-8-19-22(3)10-14/h8,10,13H,5-7,9,11H2,1-4H3,(H,17,18)
InChIKeyKFQCDAHAHFFQCV-UHFFFAOYSA-N
MW330.44 g/mol
LogP0.81
Rot. Bonds4

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111740788) has the molecular formula C16H26N8 and a molecular weight of 330.44 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111740788
Molecular FormulaC16H26N8
Molecular Weight330.44 g/mol
Exact Mass330.23
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1nnc(C)n1C)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C16H26N8/c1-5-17-16(18-9-15-21-20-12(2)23(15)4)24-7-6-13(11-24)14-8-19-22(3)10-14/h8,10,13H,5-7,9,11H2,1-4H3,(H,17,18)
InChIKeyKFQCDAHAHFFQCV-UHFFFAOYSA-N
XLogP0.81
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742163
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743184
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-prop-2-enylpyrrolidine-1-carboximidamide
CID 111740902
N-ethyl-N'-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742443
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742518
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N-ethyl-N'-[(4-ethylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741158
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742797
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141
N-ethyl-N'-(2-hydroxy-2-methylbutyl)-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 119156325
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741678
N-ethyl-N'-[(4-methylcyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740859

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111740788) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1nnc(C)n1C)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is KFQCDAHAHFFQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8/c1-5-17-16(18-9-15-21-20-12(2)23(15)4)24-7-6-13(11-24)14-8-19-22(3)10-14/h8,10,13H,5-7,9,11H2,1-4H3,(H,17,18).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 330.44 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111740788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).