2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C12H23N5 — CID 111782738

IUPAC2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H23N5/c1-6-7-14-12(13-4)15-8-11-9(2)16-17(5)10(11)3/h6-8H2,1-5H3,(H2,13,14,15)
InChIKeyNVVFPELIXWEUOP-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.11
Rot. Bonds4

About 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111782738) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111782738
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCCN/C(=N\C)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H23N5/c1-6-7-14-12(13-4)15-8-11-9(2)16-17(5)10(11)3/h6-8H2,1-5H3,(H2,13,14,15)
InChIKeyNVVFPELIXWEUOP-UHFFFAOYSA-N
XLogP1.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.11
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-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953043
1-[4-(diethylamino)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950729
2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950901
2-methyl-1-prop-2-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111548629
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950610
2-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119154497
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952872
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951710
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952471

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111782738) is 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCCN/C(=N\C)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is NVVFPELIXWEUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-6-7-14-12(13-4)15-8-11-9(2)16-17(5)10(11)3/h6-8H2,1-5H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 237.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111782738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).