1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C19H29N5 — CID 111159694

IUPAC1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCCCN(C)/C(=N/CCc1ccc(-n2cccn2)cc1)NCC
InChIInChI=1S/C19H29N5/c1-4-6-15-23(3)19(20-5-2)21-14-12-17-8-10-18(11-9-17)24-16-7-13-22-24/h7-11,13,16H,4-6,12,14-15H2,1-3H3,(H,20,21)
InChIKeyFLONREBVHOSAJD-UHFFFAOYSA-N
MW327.48 g/mol
LogP3.11
Rot. Bonds8

About 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111159694) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111159694
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCCCN(C)/C(=N/CCc1ccc(-n2cccn2)cc1)NCC
InChIInChI=1S/C19H29N5/c1-4-6-15-23(3)19(20-5-2)21-14-12-17-8-10-18(11-9-17)24-16-7-13-22-24/h7-11,13,16H,4-6,12,14-15H2,1-3H3,(H,20,21)
InChIKeyFLONREBVHOSAJD-UHFFFAOYSA-N
XLogP3.11
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109381896
3-ethyl-1-methyl-1-pent-4-enyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109495952
1-butyl-3-ethyl-1-methyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111158118
1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 136926052
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-butyl-3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111159527
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111189959
1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111159672
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111159694) is 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCCCN(C)/C(=N/CCc1ccc(-n2cccn2)cc1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is FLONREBVHOSAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-4-6-15-23(3)19(20-5-2)21-14-12-17-8-10-18(11-9-17)24-16-7-13-22-24/h7-11,13,16H,4-6,12,14-15H2,1-3H3,(H,20,21).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 327.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111159694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).