2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

C9H7F3N4O — CID 131874580

IUPAC2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESNc1cccnc1N1N=C(C(F)(F)F)CC1=O
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)6-4-7(17)16(15-6)8-5(13)2-1-3-14-8/h1-3H,4,13H2
InChIKeyLAFXEUJICMLDNG-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.32
Rot. Bonds1

About 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one

2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 131874580) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID131874580
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESNc1cccnc1N1N=C(C(F)(F)F)CC1=O
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)6-4-7(17)16(15-6)8-5(13)2-1-3-14-8/h1-3H,4,13H2
InChIKeyLAFXEUJICMLDNG-UHFFFAOYSA-N
XLogP1.32
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 131874580) is 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is Nc1cccnc1N1N=C(C(F)(F)F)CC1=O.
What is the InChIKey of 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is LAFXEUJICMLDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c10-9(11,12)6-4-7(17)16(15-6)8-5(13)2-1-3-14-8/h1-3H,4,13H2.
What are the key properties of 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 244.18 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 131874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).