3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one

C12H10F3N3O — CID 152766338

IUPAC3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
SMILESO=C1NN=C(C2CC2)C1=Cc1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-4-3-7(16-9)5-8-10(6-1-2-6)17-18-11(8)19/h3-6,16H,1-2H2,(H,18,19)
InChIKeyXNGJQRFJUAEFHP-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.31
Rot. Bonds2

About 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one

3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one (PubChem CID 152766338) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
PubChem CID152766338
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
SMILESO=C1NN=C(C2CC2)C1=Cc1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)9-4-3-7(16-9)5-8-10(6-1-2-6)17-18-11(8)19/h3-6,16H,1-2H2,(H,18,19)
InChIKeyXNGJQRFJUAEFHP-UHFFFAOYSA-N
XLogP2.31
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
The IUPAC name of 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one (CID 152766338) is 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
The canonical SMILES for 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one is O=C1NN=C(C2CC2)C1=Cc1ccc(C(F)(F)F)[nH]1.
What is the InChIKey of 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
The InChIKey is XNGJQRFJUAEFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)9-4-3-7(16-9)5-8-10(6-1-2-6)17-18-11(8)19/h3-6,16H,1-2H2,(H,18,19).
What are the key properties of 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one has a molecular weight of 269.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 152766338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).