1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H29N7 — CID 111851510

IUPAC1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCn1cc(C)cn1
InChIInChI=1S/C21H29N7/c1-3-22-21(23-10-6-12-27-16-18(2)14-26-27)24-15-19-8-4-5-9-20(19)17-28-13-7-11-25-28/h4-5,7-9,11,13-14,16H,3,6,10,12,15,17H2,1-2H3,(H2,22,23,24)
InChIKeyBHTLYPSZHCUSBU-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.58
Rot. Bonds9

About 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111851510) has the molecular formula C21H29N7 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111851510
Molecular FormulaC21H29N7
Molecular Weight379.51 g/mol
Exact Mass379.25
IUPAC Name1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCn1cc(C)cn1
InChIInChI=1S/C21H29N7/c1-3-22-21(23-10-6-12-27-16-18(2)14-26-27)24-15-19-8-4-5-9-20(19)17-28-13-7-11-25-28/h4-5,7-9,11,13-14,16H,3,6,10,12,15,17H2,1-2H3,(H2,22,23,24)
InChIKeyBHTLYPSZHCUSBU-UHFFFAOYSA-N
XLogP2.58
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111882078
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374844
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969220
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849716
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111850701
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111851225
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110937925

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111851510) is 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCCn1cc(C)cn1.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is BHTLYPSZHCUSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7/c1-3-22-21(23-10-6-12-27-16-18(2)14-26-27)24-15-19-8-4-5-9-20(19)17-28-13-7-11-25-28/h4-5,7-9,11,13-14,16H,3,6,10,12,15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 379.51 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111851510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).