5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one

C9H7F2N3O — CID 122714168

IUPAC5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one
SMILESNC1=NN(c2cc(F)cc(F)c2)C(=O)C1
InChIInChI=1S/C9H7F2N3O/c10-5-1-6(11)3-7(2-5)14-9(15)4-8(12)13-14/h1-3H,4H2,(H2,12,13)
InChIKeyBXWGODORFJFQQU-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.97
Rot. Bonds1

About 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one

5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one (PubChem CID 122714168) has the molecular formula C9H7F2N3O and a molecular weight of 211.17 g/mol. Its IUPAC name is 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one
PubChem CID122714168
Molecular FormulaC9H7F2N3O
Molecular Weight211.17 g/mol
Exact Mass211.06
IUPAC Name5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one
SMILESNC1=NN(c2cc(F)cc(F)c2)C(=O)C1
InChIInChI=1S/C9H7F2N3O/c10-5-1-6(11)3-7(2-5)14-9(15)4-8(12)13-14/h1-3H,4H2,(H2,12,13)
InChIKeyBXWGODORFJFQQU-UHFFFAOYSA-N
XLogP0.97
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one (CID 122714168) is 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one is NC1=NN(c2cc(F)cc(F)c2)C(=O)C1.
What is the InChIKey of 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one?
The InChIKey is BXWGODORFJFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O/c10-5-1-6(11)3-7(2-5)14-9(15)4-8(12)13-14/h1-3H,4H2,(H2,12,13).
What are the key properties of 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one?
5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one has a molecular weight of 211.17 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,5-difluorophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 122714168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).