1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C12H24IN5 — CID 111891774

IUPAC1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccn[nH]1.I
InChIInChI=1S/C12H23N5.HI/c1-4-10(5-2)8-14-12(13-3)15-9-11-6-7-16-17-11;/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H2,13,14,15);1H
InChIKeyDCADHIJYDXWZLO-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.13
Rot. Bonds6

About 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111891774) has the molecular formula C12H24IN5 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111891774
Molecular FormulaC12H24IN5
Molecular Weight365.26 g/mol
Exact Mass365.11
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCc1ccn[nH]1.I
InChIInChI=1S/C12H23N5.HI/c1-4-10(5-2)8-14-12(13-3)15-9-11-6-7-16-17-11;/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H2,13,14,15);1H
InChIKeyDCADHIJYDXWZLO-UHFFFAOYSA-N
XLogP2.13
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.13
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'}

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Related Compounds

2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111676611
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111011225
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231180
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111931922
2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111212335
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111903376
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111680912
1-[(3-fluorophenyl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111877893
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109429567
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109465098
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 110999861

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111891774) is 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCc1ccn[nH]1.I.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is DCADHIJYDXWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5.HI/c1-4-10(5-2)8-14-12(13-3)15-9-11-6-7-16-17-11;/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H2,13,14,15);1H.
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 365.26 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111891774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).