(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C14H26IN5O — CID 111549793

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C14H25N5O.HI/c1-3-15-14(18-8-5-13(20)11-18)16-6-4-7-19-10-12(2)9-17-19;/h9-10,13,20H,3-8,11H2,1-2H3,(H,15,16);1H/t13-;/m1./s1
InChIKeySOJOCBLNQPLTKL-BTQNPOSSSA-N
MW407.30 g/mol
LogP1.23
Rot. Bonds5

About (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111549793) has the molecular formula C14H26IN5O and a molecular weight of 407.30 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111549793
Molecular FormulaC14H26IN5O
Molecular Weight407.30 g/mol
Exact Mass407.12
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cc(C)cn1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C14H25N5O.HI/c1-3-15-14(18-8-5-13(20)11-18)16-6-4-7-19-10-12(2)9-17-19;/h9-10,13,20H,3-8,11H2,1-2H3,(H,15,16);1H/t13-;/m1./s1
InChIKeySOJOCBLNQPLTKL-BTQNPOSSSA-N
XLogP1.23
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 1-[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993874
N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744322
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741568
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550803
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144
N-ethyl-3-pentan-3-yl-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743816
(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111550250
(3R)-N-ethyl-3-hydroxy-N'-(5-methoxypentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550087
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111133052
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984117
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111549793) is (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCn1cc(C)cn1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SOJOCBLNQPLTKL-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H25N5O.HI/c1-3-15-14(18-8-5-13(20)11-18)16-6-4-7-19-10-12(2)9-17-19;/h9-10,13,20H,3-8,11H2,1-2H3,(H,15,16);1H/t13-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111549793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).