N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H26IN5 — CID 110956679

IUPACN-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCCC1.I
InChIInChI=1S/C18H25N5.HI/c1-2-19-18(22-12-6-7-13-22)20-11-10-16-14-21-23(15-16)17-8-4-3-5-9-17;/h3-5,8-9,14-15H,2,6-7,10-13H2,1H3,(H,19,20);1H
InChIKeyIBTLLTFXTMWRRF-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.09
Rot. Bonds5

About N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110956679) has the molecular formula C18H26IN5 and a molecular weight of 439.35 g/mol. Its IUPAC name is N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110956679
Molecular FormulaC18H26IN5
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC NameN-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCCC1.I
InChIInChI=1S/C18H25N5.HI/c1-2-19-18(22-12-6-7-13-22)20-11-10-16-14-21-23(15-16)17-8-4-3-5-9-17;/h3-5,8-9,14-15H,2,6-7,10-13H2,1H3,(H,19,20);1H
InChIKeyIBTLLTFXTMWRRF-UHFFFAOYSA-N
XLogP3.09
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.09
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-ethyl-N'-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956653
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205333
N-ethyl-3-phenyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723550
ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157342
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488723
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956251
N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268761
1-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine
CID 111126696
4-benzyl-N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110960202
1-cyclohexyl-3-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 110959175
4-ethoxy-N-ethyl-N'-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958140
1-ethyl-3-(1-phenylethyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950059

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110956679) is N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IBTLLTFXTMWRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.HI/c1-2-19-18(22-12-6-7-13-22)20-11-10-16-14-21-23(15-16)17-8-4-3-5-9-17;/h3-5,8-9,14-15H,2,6-7,10-13H2,1H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 439.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110956679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).