3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine

C10H12ClN4O+ — CID 118028019

IUPAC3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine
SMILESCCNc1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C10H12ClN4O/c1-2-12-9-7-15(13-10(9)11)8-4-3-5-14(16)6-8/h3-7,12,16H,2H2,1H3/q+1
InChIKeyYFKVIXUIFATNBW-UHFFFAOYSA-N
MW239.69 g/mol
LogP1.48
Rot. Bonds3

About 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine

3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine (PubChem CID 118028019) has the molecular formula C10H12ClN4O+ and a molecular weight of 239.69 g/mol. Its IUPAC name is 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine.

Molecular Properties

Compound Name3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine
PubChem CID118028019
Molecular FormulaC10H12ClN4O+
Molecular Weight239.69 g/mol
Exact Mass239.07
IUPAC Name3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine
SMILESCCNc1cn(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C10H12ClN4O/c1-2-12-9-7-15(13-10(9)11)8-4-3-5-14(16)6-8/h3-7,12,16H,2H2,1H3/q+1
InChIKeyYFKVIXUIFATNBW-UHFFFAOYSA-N
XLogP1.48
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine?
The IUPAC name of 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine (CID 118028019) is 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine.
What is the SMILES notation for 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine?
The canonical SMILES for 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine is CCNc1cn(-c2ccc[n+](O)c2)nc1Cl.
What is the InChIKey of 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine?
The InChIKey is YFKVIXUIFATNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN4O/c1-2-12-9-7-15(13-10(9)11)8-4-3-5-14(16)6-8/h3-7,12,16H,2H2,1H3/q+1.
What are the key properties of 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine?
3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine has a molecular weight of 239.69 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-amine is sourced from PubChem (CID 118028019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).