4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one

C12H10F3N3O — CID 103995384

IUPAC4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one
SMILESNc1c(C2CC2)[nH]n(-c2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C12H10F3N3O/c13-6-3-8(15)9(4-7(6)14)18-12(19)10(16)11(17-18)5-1-2-5/h3-5,17H,1-2,16H2
InChIKeyJTFWBNYPVNFNGI-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.04
Rot. Bonds2

About 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one

4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one (PubChem CID 103995384) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one
PubChem CID103995384
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one
SMILESNc1c(C2CC2)[nH]n(-c2cc(F)c(F)cc2F)c1=O
InChIInChI=1S/C12H10F3N3O/c13-6-3-8(15)9(4-7(6)14)18-12(19)10(16)11(17-18)5-1-2-5/h3-5,17H,1-2,16H2
InChIKeyJTFWBNYPVNFNGI-UHFFFAOYSA-N
XLogP2.04
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one (CID 103995384) is 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one is Nc1c(C2CC2)[nH]n(-c2cc(F)c(F)cc2F)c1=O.
What is the InChIKey of 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one?
The InChIKey is JTFWBNYPVNFNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-6-3-8(15)9(4-7(6)14)18-12(19)10(16)11(17-18)5-1-2-5/h3-5,17H,1-2,16H2.
What are the key properties of 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one?
4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one has a molecular weight of 269.23 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 103995384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).