1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine

C13H21N7 — CID 111953417

IUPAC1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCc1ccnn1C
InChIInChI=1S/C13H21N7/c1-4-14-13(15-9-11-5-7-17-19(11)2)16-10-12-6-8-18-20(12)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,16)
InChIKeyYPFVSFGKGSTIIT-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.41
Rot. Bonds5

About 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine

1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111953417) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111953417
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCc1ccnn1C
InChIInChI=1S/C13H21N7/c1-4-14-13(15-9-11-5-7-17-19(11)2)16-10-12-6-8-18-20(12)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,16)
InChIKeyYPFVSFGKGSTIIT-UHFFFAOYSA-N
XLogP0.41
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111955259
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111954905
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955705
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111955104
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111953417) is 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCc1ccnn1C.
What is the InChIKey of 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is YPFVSFGKGSTIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-4-14-13(15-9-11-5-7-17-19(11)2)16-10-12-6-8-18-20(12)3/h5-8H,4,9-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 275.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111953417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).