1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C18H25N5 — CID 109499066

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H25N5/c1-4-5-9-12-22(3)18(19-2)20-13-16-14-21-23(15-16)17-10-7-6-8-11-17/h4,6-8,10-11,14-15H,1,5,9,12-13H2,2-3H3,(H,19,20)
InChIKeyNPANSPCTEAYOCW-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.85
Rot. Bonds7

About 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 109499066) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID109499066
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H25N5/c1-4-5-9-12-22(3)18(19-2)20-13-16-14-21-23(15-16)17-10-7-6-8-11-17/h4,6-8,10-11,14-15H,1,5,9,12-13H2,2-3H3,(H,19,20)
InChIKeyNPANSPCTEAYOCW-UHFFFAOYSA-N
XLogP2.85
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 109497726
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286134
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109497928
1-hept-6-enyl-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109483917
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497716
3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111160436
1,2-dimethyl-3-[(1-methylpyrrol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 119154840
3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498629
1,2-dimethyl-1-pent-4-enyl-3-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499209
1,2-dimethyl-1-pent-4-enyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109498134
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 109499066) is 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C=CCCCN(C)/C(=N\C)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is NPANSPCTEAYOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-4-5-9-12-22(3)18(19-2)20-13-16-14-21-23(15-16)17-10-7-6-8-11-17/h4,6-8,10-11,14-15H,1,5,9,12-13H2,2-3H3,(H,19,20).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 311.43 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109499066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).