N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride

C8H17Cl2N5 — CID 45261168

IUPACN'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride
SMILESCl.Cl.NCCCC/N=C(\N)n1cccn1
InChIInChI=1S/C8H15N5.2ClH/c9-4-1-2-5-11-8(10)13-7-3-6-12-13;;/h3,6-7H,1-2,4-5,9H2,(H2,10,11);2*1H
InChIKeyNEUGJLTWLDMPLM-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.63
Rot. Bonds4

About N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride

N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride (PubChem CID 45261168) has the molecular formula C8H17Cl2N5 and a molecular weight of 254.16 g/mol. Its IUPAC name is N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride
PubChem CID45261168
Molecular FormulaC8H17Cl2N5
Molecular Weight254.16 g/mol
Exact Mass253.09
IUPAC NameN'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride
SMILESCl.Cl.NCCCC/N=C(\N)n1cccn1
InChIInChI=1S/C8H15N5.2ClH/c9-4-1-2-5-11-8(10)13-7-3-6-12-13;;/h3,6-7H,1-2,4-5,9H2,(H2,10,11);2*1H
InChIKeyNEUGJLTWLDMPLM-UHFFFAOYSA-N
XLogP0.63
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
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 N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride?
The IUPAC name of N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride (CID 45261168) is N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride?
The canonical SMILES for N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride is Cl.Cl.NCCCC/N=C(\N)n1cccn1.
What is the InChIKey of N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride?
The InChIKey is NEUGJLTWLDMPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5.2ClH/c9-4-1-2-5-11-8(10)13-7-3-6-12-13;;/h3,6-7H,1-2,4-5,9H2,(H2,10,11);2*1H.
What are the key properties of N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride?
N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride has a molecular weight of 254.16 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-aminobutyl)pyrazole-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 45261168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).