1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C16H31N5 — CID 111042599

IUPAC1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCc1[nH]ncc1CCC/N=C(\N)NC(C)CCCC(C)C
InChIInChI=1S/C16H31N5/c1-12(2)7-5-8-13(3)20-16(17)18-10-6-9-15-11-19-21-14(15)4/h11-13H,5-10H2,1-4H3,(H,19,21)(H3,17,18,20)
InChIKeyHYLDYXPBXINJHP-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.77
Rot. Bonds9

About 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111042599) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
PubChem CID111042599
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
SMILESCc1[nH]ncc1CCC/N=C(\N)NC(C)CCCC(C)C
InChIInChI=1S/C16H31N5/c1-12(2)7-5-8-13(3)20-16(17)18-10-6-9-15-11-19-21-14(15)4/h11-13H,5-10H2,1-4H3,(H,19,21)(H3,17,18,20)
InChIKeyHYLDYXPBXINJHP-UHFFFAOYSA-N
XLogP2.77
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(4-methylpentyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111942624
1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111042590
1-(4-butan-2-ylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042581
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057
2-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-propan-2-ylguanidine
CID 62363317
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111970997
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866
1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098794
N-[3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]propyl]-2-methylpropanamide
CID 109467765
1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]hexan-2-amine
CID 62038562

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111042599) is 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is Cc1[nH]ncc1CCC/N=C(\N)NC(C)CCCC(C)C.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
The InChIKey is HYLDYXPBXINJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-12(2)7-5-8-13(3)20-16(17)18-10-6-9-15-11-19-21-14(15)4/h11-13H,5-10H2,1-4H3,(H,19,21)(H3,17,18,20).
What are the key properties of 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?
1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 293.46 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111042599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).