3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol

C16H18ClFN4O2 — CID 163798000

IUPAC3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol
SMILESCC/N=C/C(=CN)C(O)c1cc(Cl)nn1-c1ccc(F)cc1CO
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/b11-7?,20-8+
InChIKeyQAIHJWREAGKNQD-OZPDRIGWSA-N
MW352.80 g/mol
LogP2.12
Rot. Bonds6

About 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol

3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol (PubChem CID 163798000) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol
PubChem CID163798000
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol
SMILESCC/N=C/C(=CN)C(O)c1cc(Cl)nn1-c1ccc(F)cc1CO
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/b11-7?,20-8+
InChIKeyQAIHJWREAGKNQD-OZPDRIGWSA-N
XLogP2.12
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol?
The IUPAC name of 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol (CID 163798000) is 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol.
What is the SMILES notation for 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol?
The canonical SMILES for 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol is CC/N=C/C(=CN)C(O)c1cc(Cl)nn1-c1ccc(F)cc1CO.
What is the InChIKey of 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol?
The InChIKey is QAIHJWREAGKNQD-OZPDRIGWSA-N. 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/b11-7?,20-8+.
What are the key properties of 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol?
3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol has a molecular weight of 352.80 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-2-(ethyliminomethyl)prop-2-en-1-ol is sourced from PubChem (CID 163798000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).