2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

C12H23N5 — CID 111806225

IUPAC2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESCc1cnn(CCN/C(N)=N/CCC(C)C)c1
InChIInChI=1S/C12H23N5/c1-10(2)4-5-14-12(13)15-6-7-17-9-11(3)8-16-17/h8-10H,4-7H2,1-3H3,(H3,13,14,15)
InChIKeyRFXIRKDZXYODAL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.14
Rot. Bonds6

About 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (PubChem CID 111806225) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
PubChem CID111806225
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESCc1cnn(CCN/C(N)=N/CCC(C)C)c1
InChIInChI=1S/C12H23N5/c1-10(2)4-5-14-12(13)15-6-7-17-9-11(3)8-16-17/h8-10H,4-7H2,1-3H3,(H3,13,14,15)
InChIKeyRFXIRKDZXYODAL-UHFFFAOYSA-N
XLogP1.14
TPSA68.23 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 ≤ 51.14
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-methylbutyl)-1-(2-pyrazol-1-ylethyl)guanidine
CID 111074805
1-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111806210
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111762856
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111204333
1-cyclopentyl-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 103677225
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
2-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide
CID 103881624
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111203428
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275
4-[2-(4-methylpyrazol-1-yl)ethylamino]pentan-1-ol
CID 115972661
4-amino-N-[2-(4-methylpyrazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 114130686

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (CID 111806225) is 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is Cc1cnn(CCN/C(N)=N/CCC(C)C)c1.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The InChIKey is RFXIRKDZXYODAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-10(2)4-5-14-12(13)15-6-7-17-9-11(3)8-16-17/h8-10H,4-7H2,1-3H3,(H3,13,14,15).
What are the key properties of 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine has a molecular weight of 237.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111806225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).