1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C12H24IN5 — CID 86777200

IUPAC1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCNC(=NCCCc1cnn(C)c1)NCC.I
InChIInChI=1S/C12H23N5.HI/c1-4-13-12(14-5-2)15-8-6-7-11-9-16-17(3)10-11;/h9-10H,4-8H2,1-3H3,(H2,13,14,15);1H
InChIKeyFROZYAILPRYFRX-UHFFFAOYSA-N
MW365.26 g/mol
LogP1.55
Rot. Bonds6

About 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 86777200) has the molecular formula C12H24IN5 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID86777200
Molecular FormulaC12H24IN5
Molecular Weight365.26 g/mol
Exact Mass365.11
IUPAC Name1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCNC(=NCCCc1cnn(C)c1)NCC.I
InChIInChI=1S/C12H23N5.HI/c1-4-13-12(14-5-2)15-8-6-7-11-9-16-17(3)10-11;/h9-10H,4-8H2,1-3H3,(H2,13,14,15);1H
InChIKeyFROZYAILPRYFRX-UHFFFAOYSA-N
XLogP1.55
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-cyclopropyl-3-ethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110989071
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885109
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439
1-cyclopropyl-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110988940
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111608816
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111390102
2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188724
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 86777200) is 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCNC(=NCCCc1cnn(C)c1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is FROZYAILPRYFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5.HI/c1-4-13-12(14-5-2)15-8-6-7-11-9-16-17(3)10-11;/h9-10H,4-8H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 365.26 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 86777200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).