1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C14H24IN5 — CID 136922118

IUPAC1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CCc1c(C)nn(C)c1C)NCC.I
InChIInChI=1S/C14H23N5.HI/c1-6-9-16-14(15-7-2)17-10-8-13-11(3)18-19(5)12(13)4;/h1H,7-10H2,2-5H3,(H2,15,16,17);1H
InChIKeyGNTOOTXXKUZHDJ-UHFFFAOYSA-N
MW389.29 g/mol
LogP1.39
Rot. Bonds5

About 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 136922118) has the molecular formula C14H24IN5 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID136922118
Molecular FormulaC14H24IN5
Molecular Weight389.29 g/mol
Exact Mass389.11
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CCc1c(C)nn(C)c1C)NCC.I
InChIInChI=1S/C14H23N5.HI/c1-6-9-16-14(15-7-2)17-10-8-13-11(3)18-19(5)12(13)4;/h1H,7-10H2,2-5H3,(H2,15,16,17);1H
InChIKeyGNTOOTXXKUZHDJ-UHFFFAOYSA-N
XLogP1.39
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-prop-2-ynyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950612
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
2-butyl-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111150920
1-ethyl-2-hexyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111161437
1-ethyl-3-(4-methylcyclohexyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111255887
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111338994
1-ethyl-3-(1-phenylethyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110949760
N,N-diethyl-3-[[ethylamino-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111941604
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111278687
1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 75494809
2-(4-ethoxybutyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111944197
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111718386

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 136922118) is 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C#CCN/C(=N/CCc1c(C)nn(C)c1C)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GNTOOTXXKUZHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5.HI/c1-6-9-16-14(15-7-2)17-10-8-13-11(3)18-19(5)12(13)4;/h1H,7-10H2,2-5H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 389.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 136922118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).