2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine

C12H23N5 — CID 111129525

IUPAC2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccnn1C
InChIInChI=1S/C12H23N5/c1-4-5-6-8-14-12(13-2)15-10-11-7-9-16-17(11)3/h7,9H,4-6,8,10H2,1-3H3,(H2,13,14,15)
InChIKeyMXKIWHGBRNGFEU-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.28
Rot. Bonds6

About 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine (PubChem CID 111129525) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
PubChem CID111129525
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccnn1C
InChIInChI=1S/C12H23N5/c1-4-5-6-8-14-12(13-2)15-10-11-7-9-16-17(11)3/h7,9H,4-6,8,10H2,1-3H3,(H2,13,14,15)
InChIKeyMXKIWHGBRNGFEU-UHFFFAOYSA-N
XLogP1.28
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.28
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'}

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Related Compounds

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954261
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenoxybutyl)guanidine
CID 111419587
3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111956118
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111419752
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111392749
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111953806
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954175
1-[(4-butylcyclohexyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954152
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111720428

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine?
The IUPAC name of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine (CID 111129525) is 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine?
The canonical SMILES for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine is CCCCCN/C(=N\C)NCc1ccnn1C.
What is the InChIKey of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine?
The InChIKey is MXKIWHGBRNGFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-4-5-6-8-14-12(13-2)15-10-11-7-9-16-17(11)3/h7,9H,4-6,8,10H2,1-3H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine?
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine has a molecular weight of 237.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine is sourced from PubChem (CID 111129525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).