[2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium

C16H19ClFN4O2+ — CID 163798001

IUPAC[2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium
SMILESCC/N=C/C(=CN)C(O)c1cc(Cl)nn1-c1ccc(F)cc1C[OH2+]
InChIInChI=1S/C16H18ClFN4O2/c1-2-20-8-11(7-19)16(24)14-6-15(17)21-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,16,23-24H,2,9,19H2,1H3/p+1/b11-7?,20-8+
InChIKeyQAIHJWREAGKNQD-OZPDRIGWSA-O
MW353.81 g/mol
LogP1.86
Rot. Bonds6

About [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium

[2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium (PubChem CID 163798001) has the molecular formula C16H19ClFN4O2+ and a molecular weight of 353.81 g/mol. Its IUPAC name is [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium.

Molecular Properties

Compound Name[2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium
PubChem CID163798001
Molecular FormulaC16H19ClFN4O2+
Molecular Weight353.81 g/mol
Exact Mass353.12
IUPAC Name[2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium
SMILESCC/N=C/C(=CN)C(O)c1cc(Cl)nn1-c1ccc(F)cc1C[OH2+]
InChIInChI=1S/C16H18ClFN4O2/c1-2-20-8-11(7-19)16(24)14-6-15(17)21-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,16,23-24H,2,9,19H2,1H3/p+1/b11-7?,20-8+
InChIKeyQAIHJWREAGKNQD-OZPDRIGWSA-O
XLogP1.86
TPSA99.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium?
The IUPAC name of [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium (CID 163798001) is [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium.
What is the SMILES notation for [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium?
The canonical SMILES for [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium is CC/N=C/C(=CN)C(O)c1cc(Cl)nn1-c1ccc(F)cc1C[OH2+].
What is the InChIKey of [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium?
The InChIKey is QAIHJWREAGKNQD-OZPDRIGWSA-O. The full InChI is InChI=1S/C16H18ClFN4O2/c1-2-20-8-11(7-19)16(24)14-6-15(17)21-22(14)13-4-3-12(18)5-10(13)9-23/h3-8,16,23-24H,2,9,19H2,1H3/p+1/b11-7?,20-8+.
What are the key properties of [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium?
[2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium has a molecular weight of 353.81 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[3-amino-2-(ethyliminomethyl)-1-hydroxyprop-2-enyl]-3-chloropyrazol-1-yl]-5-fluorophenyl]methyloxidanium is sourced from PubChem (CID 163798001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).