2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione

C21H15ClFN3O2 — CID 77200057

IUPAC2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2)nn1C1C(=O)CC(=Cc2ccc(F)cn2)C1=O
InChIInChI=1S/C21H15ClFN3O2/c1-12-8-18(13-2-4-15(22)5-3-13)25-26(12)20-19(27)10-14(21(20)28)9-17-7-6-16(23)11-24-17/h2-9,11,20H,10H2,1H3
InChIKeyVUJKPYTWWOGOEK-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.21
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione

2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione (PubChem CID 77200057) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione
PubChem CID77200057
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2)nn1C1C(=O)CC(=Cc2ccc(F)cn2)C1=O
InChIInChI=1S/C21H15ClFN3O2/c1-12-8-18(13-2-4-15(22)5-3-13)25-26(12)20-19(27)10-14(21(20)28)9-17-7-6-16(23)11-24-17/h2-9,11,20H,10H2,1H3
InChIKeyVUJKPYTWWOGOEK-UHFFFAOYSA-N
XLogP4.21
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione (CID 77200057) is 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione is Cc1cc(-c2ccc(Cl)cc2)nn1C1C(=O)CC(=Cc2ccc(F)cn2)C1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione?
The InChIKey is VUJKPYTWWOGOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c1-12-8-18(13-2-4-15(22)5-3-13)25-26(12)20-19(27)10-14(21(20)28)9-17-7-6-16(23)11-24-17/h2-9,11,20H,10H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione?
2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione has a molecular weight of 395.82 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione is sourced from PubChem (CID 77200057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).