2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione

C23H20FN3O3 — CID 142322161

IUPAC2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione
SMILESCc1c(-c2ccc(F)cc2)nn(CC(O)C2CC2)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20FN3O3/c1-13-20(15-8-10-16(24)11-9-15)25-26(12-19(28)14-6-7-14)21(13)27-22(29)17-4-2-3-5-18(17)23(27)30/h2-5,8-11,14,19,28H,6-7,12H2,1H3
InChIKeyZTDPNEZQXANZKV-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.57
Rot. Bonds5

About 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione

2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione (PubChem CID 142322161) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione
PubChem CID142322161
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione
SMILESCc1c(-c2ccc(F)cc2)nn(CC(O)C2CC2)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H20FN3O3/c1-13-20(15-8-10-16(24)11-9-15)25-26(12-19(28)14-6-7-14)21(13)27-22(29)17-4-2-3-5-18(17)23(27)30/h2-5,8-11,14,19,28H,6-7,12H2,1H3
InChIKeyZTDPNEZQXANZKV-UHFFFAOYSA-N
XLogP3.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione
CID 142754077
2-[5-(4-fluorophenyl)-4-methyl-1H-pyrazol-3-yl]isoindole-1,3-dione
CID 134440531
2-[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-3-hydroxy-3H-isoindol-1-one
CID 134439826
2-benzofuran-1,3-dione;4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-amine;4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-amine;2-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]isoindole-1,3-dione;2-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione;4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine;2-[4-cyclopropyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]isoindole-1,3-dione
CID 162151613
2-(cyclopropylmethyl)-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 18369409
2-[(3R)-4-(4-fluorophenyl)-2,3-dihydropyridin-3-yl]isoindole-1,3-dione
CID 141374801
[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]methanol
CID 15099515
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082521
(2-ethyl-5-methylpyrazol-3-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109380
(6R)-6-(chloromethyl)-3-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 98282052
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8749844
2-[1-(4-fluorophenoxy)indazol-3-yl]isoindole-1,3-dione
CID 69277394

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione (CID 142322161) is 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione is Cc1c(-c2ccc(F)cc2)nn(CC(O)C2CC2)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione?
The InChIKey is ZTDPNEZQXANZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-13-20(15-8-10-16(24)11-9-15)25-26(12-19(28)14-6-7-14)21(13)27-22(29)17-4-2-3-5-18(17)23(27)30/h2-5,8-11,14,19,28H,6-7,12H2,1H3.
What are the key properties of 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione?
2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione has a molecular weight of 405.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopropyl-2-hydroxyethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 142322161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).