1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

C17H29N7O — CID 111906593

IUPAC1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1c(C)nn(CCOC)c1C
InChIInChI=1S/C17H29N7O/c1-14-16(15(2)24(22-14)11-12-25-4)13-20-17(18-3)19-7-5-9-23-10-6-8-21-23/h6,8,10H,5,7,9,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyGDHMMVPCIDAVPS-UHFFFAOYSA-N
MW347.47 g/mol
LogP1.10
Rot. Bonds9

About 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906593) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111906593
Molecular FormulaC17H29N7O
Molecular Weight347.47 g/mol
Exact Mass347.24
IUPAC Name1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1c(C)nn(CCOC)c1C
InChIInChI=1S/C17H29N7O/c1-14-16(15(2)24(22-14)11-12-25-4)13-20-17(18-3)19-7-5-9-23-10-6-8-21-23/h6,8,10H,5,7,9,11-13H2,1-4H3,(H2,18,19,20)
InChIKeyGDHMMVPCIDAVPS-UHFFFAOYSA-N
XLogP1.10
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851647
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111279339
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111279338
1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111341983
1-(5-methoxypentyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905075
1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111947202
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
1-(2-ethylhexyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111127612
2-[3,5-dimethyl-4-[(3-pyrazol-1-ylpropylamino)methyl]pyrazol-1-yl]ethanol
CID 110905622
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109430276
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406527

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111906593) is 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCc1c(C)nn(CCOC)c1C.
What is the InChIKey of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is GDHMMVPCIDAVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O/c1-14-16(15(2)24(22-14)11-12-25-4)13-20-17(18-3)19-7-5-9-23-10-6-8-21-23/h6,8,10H,5,7,9,11-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 347.47 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).