1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide

C11H18IN5 — CID 119149095

IUPAC1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cn[nH]c1C)NCC.I
InChIInChI=1S/C11H17N5.HI/c1-4-6-13-11(12-5-2)14-7-10-8-15-16-9(10)3;/h1,8H,5-7H2,2-3H3,(H,15,16)(H2,12,13,14);1H
InChIKeyPUSOIYSYMFOLNW-UHFFFAOYSA-N
MW347.20 g/mol
LogP1.02
Rot. Bonds4

About 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 119149095) has the molecular formula C11H18IN5 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID119149095
Molecular FormulaC11H18IN5
Molecular Weight347.20 g/mol
Exact Mass347.06
IUPAC Name1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cn[nH]c1C)NCC.I
InChIInChI=1S/C11H17N5.HI/c1-4-6-13-11(12-5-2)14-7-10-8-15-16-9(10)3;/h1,8H,5-7H2,2-3H3,(H,15,16)(H2,12,13,14);1H
InChIKeyPUSOIYSYMFOLNW-UHFFFAOYSA-N
XLogP1.02
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutylmethyl)-3-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
CID 119151385
2-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149131
1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368116
1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111161896
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257617
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850053
1-ethyl-3-prop-2-ynyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950612
1-ethyl-2-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149105
1-ethyl-3-(4-methylpentyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111942624
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951089

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 119149095) is 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1cn[nH]c1C)NCC.I.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is PUSOIYSYMFOLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5.HI/c1-4-6-13-11(12-5-2)14-7-10-8-15-16-9(10)3;/h1,8H,5-7H2,2-3H3,(H,15,16)(H2,12,13,14);1H.
What are the key properties of 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 347.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 119149095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).