4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one

C13H14F3N3O2 — CID 117123169

IUPAC4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
SMILESNCCCc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)8-3-5-9(6-4-8)19-12(21)10(2-1-7-17)11(20)18-19/h3-6,21H,1-2,7,17H2,(H,18,20)
InChIKeyGEOQZTZSQBKNHW-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.78
Rot. Bonds4

About 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one

4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one (PubChem CID 117123169) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
PubChem CID117123169
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
SMILESNCCCc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)8-3-5-9(6-4-8)19-12(21)10(2-1-7-17)11(20)18-19/h3-6,21H,1-2,7,17H2,(H,18,20)
InChIKeyGEOQZTZSQBKNHW-UHFFFAOYSA-N
XLogP1.78
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
CID 117123174
4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123210
4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
CID 117123073
3-hydroxy-4-(2-hydroxyethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 117123176
3-hydroxy-4-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123206
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
4-(3-aminopropyl)-2-(4-hydroxyphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 117124240
3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
CID 117123118
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
2-(3-aminopropyl)-4-(trifluoromethyl)phenol
CID 82262792
4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068747
2-(3-aminopropyl)-3-(trifluoromethyl)phenol
CID 117311849

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one?
The IUPAC name of 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one (CID 117123169) is 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one.
What is the SMILES notation for 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one?
The canonical SMILES for 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one is NCCCc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one?
The InChIKey is GEOQZTZSQBKNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)8-3-5-9(6-4-8)19-12(21)10(2-1-7-17)11(20)18-19/h3-6,21H,1-2,7,17H2,(H,18,20).
What are the key properties of 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one?
4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one has a molecular weight of 301.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one is sourced from PubChem (CID 117123169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).