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

C12H10F3N3O2 — CID 135626046

IUPAC(4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
SMILESO=C1NN=C(OC2CC2)/C1=C/c1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)9-4-1-6(16-9)5-8-10(19)17-18-11(8)20-7-2-3-7/h1,4-5,7,16H,2-3H2,(H,17,19)/b8-5+
InChIKeyRQQXGAIYODBWOC-VMPITWQZSA-N
MW285.22 g/mol
LogP2.04
Rot. Bonds2

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

(4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one (PubChem CID 135626046) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
PubChem CID135626046
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name(4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one
SMILESO=C1NN=C(OC2CC2)/C1=C/c1ccc(C(F)(F)F)[nH]1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)9-4-1-6(16-9)5-8-10(19)17-18-11(8)20-7-2-3-7/h1,4-5,7,16H,2-3H2,(H,17,19)/b8-5+
InChIKeyRQQXGAIYODBWOC-VMPITWQZSA-N
XLogP2.04
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
The IUPAC name of (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one (CID 135626046) is (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one is O=C1NN=C(OC2CC2)/C1=C/c1ccc(C(F)(F)F)[nH]1.
What is the InChIKey of (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
The InChIKey is RQQXGAIYODBWOC-VMPITWQZSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)9-4-1-6(16-9)5-8-10(19)17-18-11(8)20-7-2-3-7/h1,4-5,7,16H,2-3H2,(H,17,19)/b8-5+.
What are the key properties of (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one?
(4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one has a molecular weight of 285.22 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 (4Z)-3-cyclopropyloxy-4-[[5-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 135626046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).