1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine

C20H31N5 — CID 111900925

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C20H31N5/c1-6-21-20(23-13-19-9-7-8-15(2)10-19)22-12-16(3)14-25-18(5)11-17(4)24-25/h7-11,16H,6,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyQMJMLKSCALWPLQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.20
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900925) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
PubChem CID111900925
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C20H31N5/c1-6-21-20(23-13-19-9-7-8-15(2)10-19)22-12-16(3)14-25-18(5)11-17(4)24-25/h7-11,16H,6,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyQMJMLKSCALWPLQ-UHFFFAOYSA-N
XLogP3.20
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.20
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'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111200595
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
CID 111846299
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672350
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136042
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900729
1-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
N-tert-butyl-2-[[[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111383300
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111280338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine (CID 111900925) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCC(C)Cn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine?
The InChIKey is QMJMLKSCALWPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-6-21-20(23-13-19-9-7-8-15(2)10-19)22-12-16(3)14-25-18(5)11-17(4)24-25/h7-11,16H,6,12-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine has a molecular weight of 341.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).