2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C19H28IN5 — CID 111855877

IUPAC2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C19H27N5.HI/c1-16(14-24-12-6-11-23-24)13-21-18(20-2)22-15-19(9-10-19)17-7-4-3-5-8-17;/h3-8,11-12,16H,9-10,13-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyDUBDQJMBPKQTAO-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.03
Rot. Bonds7

About 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111855877) has the molecular formula C19H28IN5 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111855877
Molecular FormulaC19H28IN5
Molecular Weight453.37 g/mol
Exact Mass453.14
IUPAC Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C19H27N5.HI/c1-16(14-24-12-6-11-23-24)13-21-18(20-2)22-15-19(9-10-19)17-7-4-3-5-8-17;/h3-8,11-12,16H,9-10,13-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyDUBDQJMBPKQTAO-UHFFFAOYSA-N
XLogP3.03
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.03
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'}

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Related Compounds

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111640134
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856343
1-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857286
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171988
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016245
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111217893
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970928
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345574
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684375
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111950120

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111855877) is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(\NCC(C)Cn1cccn1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is DUBDQJMBPKQTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.HI/c1-16(14-24-12-6-11-23-24)13-21-18(20-2)22-15-19(9-10-19)17-7-4-3-5-8-17;/h3-8,11-12,16H,9-10,13-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).