2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine

C12H21N7 — CID 111823349

IUPAC2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C12H21N7/c1-3-19(4-2)12(15)16-7-5-6-10-9(8-13)11(14)18-17-10/h3-7H2,1-2H3,(H2,15,16)(H3,14,17,18)
InChIKeyTWSZDIXHPYNOET-UHFFFAOYSA-N
MW263.35 g/mol
LogP0.45
Rot. Bonds6

About 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine

2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine (PubChem CID 111823349) has the molecular formula C12H21N7 and a molecular weight of 263.35 g/mol. Its IUPAC name is 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine
PubChem CID111823349
Molecular FormulaC12H21N7
Molecular Weight263.35 g/mol
Exact Mass263.19
IUPAC Name2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C12H21N7/c1-3-19(4-2)12(15)16-7-5-6-10-9(8-13)11(14)18-17-10/h3-7H2,1-2H3,(H2,15,16)(H3,14,17,18)
InChIKeyTWSZDIXHPYNOET-UHFFFAOYSA-N
XLogP0.45
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine?
The IUPAC name of 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine (CID 111823349) is 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CCCc1[nH]nc(N)c1C#N.
What is the InChIKey of 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine?
The InChIKey is TWSZDIXHPYNOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7/c1-3-19(4-2)12(15)16-7-5-6-10-9(8-13)11(14)18-17-10/h3-7H2,1-2H3,(H2,15,16)(H3,14,17,18).
What are the key properties of 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine?
2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine has a molecular weight of 263.35 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine is sourced from PubChem (CID 111823349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).