N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide

C12H11F3N4O2 — CID 115319640

IUPACN-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESNc1cnn(CCNC(=O)c2cc(F)c(F)c(O)c2F)c1
InChIInChI=1S/C12H11F3N4O2/c13-8-3-7(9(14)11(20)10(8)15)12(21)17-1-2-19-5-6(16)4-18-19/h3-5,20H,1-2,16H2,(H,17,21)
InChIKeyWWUPHWHPUYYAMX-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.02
Rot. Bonds4

About N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide

N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 115319640) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID115319640
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC NameN-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide
SMILESNc1cnn(CCNC(=O)c2cc(F)c(F)c(O)c2F)c1
InChIInChI=1S/C12H11F3N4O2/c13-8-3-7(9(14)11(20)10(8)15)12(21)17-1-2-19-5-6(16)4-18-19/h3-5,20H,1-2,16H2,(H,17,21)
InChIKeyWWUPHWHPUYYAMX-UHFFFAOYSA-N
XLogP1.02
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminopyrazol-1-yl)ethyl]-2,6-difluorobenzamide
CID 115319778
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-fluoro-4-methylbenzamide
CID 115319750
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-hydroxybenzamide
CID 115319755
N-[2-(4-aminopyrazol-1-yl)ethyl]-5-chloro-2-methylbenzamide
CID 82881102
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-(2,6-difluorophenyl)acetamide
CID 115319698
N-[2-(4-aminopyrazol-1-yl)ethyl]-3-hydroxybenzamide
CID 115319665
N-[2-(4-aminopyrazol-1-yl)ethyl]benzamide
CID 115319572
N-[2-(4-aminopyrazol-1-yl)ethyl]-1-methylimidazole-4-carboxamide
CID 107971078
N-[2-(4-aminopyrazol-1-yl)ethyl]-3-chloropyridine-4-carboxamide
CID 113285917
N-[3-(ethylamino)propyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 43601777
N-[(4-aminophenyl)methyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 60891445

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide (CID 115319640) is N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide is Nc1cnn(CCNC(=O)c2cc(F)c(F)c(O)c2F)c1.
What is the InChIKey of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is WWUPHWHPUYYAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-8-3-7(9(14)11(20)10(8)15)12(21)17-1-2-19-5-6(16)4-18-19/h3-5,20H,1-2,16H2,(H,17,21).
What are the key properties of N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide?
N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 300.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminopyrazol-1-yl)ethyl]-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 115319640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).