2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione

C19H11FN2O2 — CID 629164

IUPAC2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn[nH]c2-c2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H11FN2O2/c20-13-7-5-11(6-8-13)17-12(10-21-22-17)9-16-18(23)14-3-1-2-4-15(14)19(16)24/h1-10H,(H,21,22)
InChIKeyPCNXVESSNRIHOI-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.68
Rot. Bonds2

About 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione

2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione (PubChem CID 629164) has the molecular formula C19H11FN2O2 and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione
PubChem CID629164
Molecular FormulaC19H11FN2O2
Molecular Weight318.31 g/mol
Exact Mass318.08
IUPAC Name2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn[nH]c2-c2ccc(F)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H11FN2O2/c20-13-7-5-11(6-8-13)17-12(10-21-22-17)9-16-18(23)14-3-1-2-4-15(14)19(16)24/h1-10H,(H,21,22)
InChIKeyPCNXVESSNRIHOI-UHFFFAOYSA-N
XLogP3.68
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione (CID 629164) is 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2cn[nH]c2-c2ccc(F)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione?
The InChIKey is PCNXVESSNRIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O2/c20-13-7-5-11(6-8-13)17-12(10-21-22-17)9-16-18(23)14-3-1-2-4-15(14)19(16)24/h1-10H,(H,21,22).
What are the key properties of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione?
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione has a molecular weight of 318.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 629164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).