1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine

C18H32N7+ — CID 122550860

IUPAC1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine
SMILESCCCCCC[n+]1cccc(NNc2cnn(CCCCN)c2N)c1
InChIInChI=1S/C18H32N7/c1-2-3-4-6-11-24-12-8-9-16(15-24)22-23-17-14-21-25(18(17)20)13-7-5-10-19/h8-9,12,14-15,22-23H,2-7,10-11,13,19-20H2,1H3/q+1
InChIKeyUONORIKDFSTEGO-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.51
Rot. Bonds12

About 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine

1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine (PubChem CID 122550860) has the molecular formula C18H32N7+ and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine
PubChem CID122550860
Molecular FormulaC18H32N7+
Molecular Weight346.50 g/mol
Exact Mass346.27
IUPAC Name1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine
SMILESCCCCCC[n+]1cccc(NNc2cnn(CCCCN)c2N)c1
InChIInChI=1S/C18H32N7/c1-2-3-4-6-11-24-12-8-9-16(15-24)22-23-17-14-21-25(18(17)20)13-7-5-10-19/h8-9,12,14-15,22-23H,2-7,10-11,13,19-20H2,1H3/q+1
InChIKeyUONORIKDFSTEGO-UHFFFAOYSA-N
XLogP2.51
TPSA97.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine?
The IUPAC name of 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine (CID 122550860) is 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine.
What is the SMILES notation for 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine?
The canonical SMILES for 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine is CCCCCC[n+]1cccc(NNc2cnn(CCCCN)c2N)c1.
What is the InChIKey of 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine?
The InChIKey is UONORIKDFSTEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N7/c1-2-3-4-6-11-24-12-8-9-16(15-24)22-23-17-14-21-25(18(17)20)13-7-5-10-19/h8-9,12,14-15,22-23H,2-7,10-11,13,19-20H2,1H3/q+1.
What are the key properties of 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine?
1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine has a molecular weight of 346.50 g/mol, XLogP of 2.51, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-4-[2-(1-hexylpyridin-1-ium-3-yl)hydrazinyl]pyrazol-5-amine is sourced from PubChem (CID 122550860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).