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

C21H17ClFN3O2 — CID 66926106

IUPAC2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2)nn1C1C(=O)CC(Cc2ccc(F)cn2)C1=O
InChIInChI=1S/C21H17ClFN3O2/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/h2-8,11,14,20H,9-10H2,1H3
InChIKeyNOZQCCQQEFYGRS-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.99
Rot. Bonds4

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

2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione (PubChem CID 66926106) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
PubChem CID66926106
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
SMILESCc1cc(-c2ccc(Cl)cc2)nn1C1C(=O)CC(Cc2ccc(F)cn2)C1=O
InChIInChI=1S/C21H17ClFN3O2/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/h2-8,11,14,20H,9-10H2,1H3
InChIKeyNOZQCCQQEFYGRS-UHFFFAOYSA-N
XLogP3.99
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione
CID 66926115
2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methylidene]cyclopentane-1,3-dione
CID 77200057
6-(4-chlorophenyl)-3-methylpyrimidin-4-one
CID 30463000
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)pyrazol-5-amine
CID 63860690
(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
CID 1091337
(7S)-2-(4-chlorophenyl)-7-hydroxy-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 97032410
2-(4-chlorophenyl)-7-hydroxy-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 91895161
(7S)-2-(4-fluorophenyl)-7-[(2-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125127048
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-cyclopentylpropanamide
CID 20863074
3-[4-(4-chlorophenyl)imidazol-1-yl]cyclopentan-1-one
CID 142700499
2-(4-chlorophenyl)-8-[(3-fluorophenyl)methyl]-7-methylimidazo[1,2-a]pyrimidin-5-one
CID 118631230

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione (CID 66926106) is 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]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)methyl]cyclopentane-1,3-dione?
The InChIKey is NOZQCCQQEFYGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/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/h2-8,11,14,20H,9-10H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione?
2-[3-(4-chlorophenyl)-5-methylpyrazol-1-yl]-4-[(5-fluoro-2-pyridinyl)methyl]cyclopentane-1,3-dione has a molecular weight of 397.84 g/mol, XLogP of 3.99, 4 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)methyl]cyclopentane-1,3-dione is sourced from PubChem (CID 66926106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).