(4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one

C17H17N3O2 — CID 135724113

IUPAC(4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one
SMILESCC(C)OC1=NNC(=O)/C1=C\c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H17N3O2/c1-11(2)22-17-14(16(21)19-20-17)10-13-8-9-15(18-13)12-6-4-3-5-7-12/h3-11,18H,1-2H3,(H,19,21)/b14-10+
InChIKeyJGJUJTMZQPGVDW-GXDHUFHOSA-N
MW295.34 g/mol
LogP2.93
Rot. Bonds3

About (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one

(4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one (PubChem CID 135724113) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one
PubChem CID135724113
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one
SMILESCC(C)OC1=NNC(=O)/C1=C\c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H17N3O2/c1-11(2)22-17-14(16(21)19-20-17)10-13-8-9-15(18-13)12-6-4-3-5-7-12/h3-11,18H,1-2H3,(H,19,21)/b14-10+
InChIKeyJGJUJTMZQPGVDW-GXDHUFHOSA-N
XLogP2.93
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.93
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)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one (CID 135724113) is (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one is CC(C)OC1=NNC(=O)/C1=C\c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one?
The InChIKey is JGJUJTMZQPGVDW-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11(2)22-17-14(16(21)19-20-17)10-13-8-9-15(18-13)12-6-4-3-5-7-12/h3-11,18H,1-2H3,(H,19,21)/b14-10+.
What are the key properties of (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one?
(4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-phenyl-1H-pyrrol-2-yl)methylidene]-3-propan-2-yloxy-1H-pyrazol-5-one is sourced from PubChem (CID 135724113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).