2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one

C9H6F3N3O — CID 18922597

IUPAC2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1-c1ccncc1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)7-5-8(16)15(14-7)6-1-3-13-4-2-6/h1-5,14H
InChIKeyPDZVYXSKXOHQAV-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.58
Rot. Bonds1

About 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 18922597) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID18922597
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1-c1ccncc1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)7-5-8(16)15(14-7)6-1-3-13-4-2-6/h1-5,14H
InChIKeyPDZVYXSKXOHQAV-UHFFFAOYSA-N
XLogP1.58
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 18922597) is 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1-c1ccncc1.
What is the InChIKey of 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is PDZVYXSKXOHQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)7-5-8(16)15(14-7)6-1-3-13-4-2-6/h1-5,14H.
What are the key properties of 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 229.16 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 18922597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).