1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine

C13H17N5 — CID 62362229

IUPAC1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(N)=N/Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H17N5/c1-2-15-13(14)16-9-10-3-5-11(6-4-10)12-7-8-17-18-12/h3-8H,2,9H2,1H3,(H,17,18)(H3,14,15,16)
InChIKeyZQZXPUHTRXPXKF-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.50
Rot. Bonds4

About 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine

1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine (PubChem CID 62362229) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine
PubChem CID62362229
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine
SMILESCCN/C(N)=N/Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H17N5/c1-2-15-13(14)16-9-10-3-5-11(6-4-10)12-7-8-17-18-12/h3-8H,2,9H2,1H3,(H,17,18)(H3,14,15,16)
InChIKeyZQZXPUHTRXPXKF-UHFFFAOYSA-N
XLogP1.50
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine (CID 62362229) is 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine is CCN/C(N)=N/Cc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is ZQZXPUHTRXPXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-15-13(14)16-9-10-3-5-11(6-4-10)12-7-8-17-18-12/h3-8H,2,9H2,1H3,(H,17,18)(H3,14,15,16).
What are the key properties of 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine?
1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 243.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 62362229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).