2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione

C20H14ClFN4O2 — CID 2692319

IUPAC2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H14ClFN4O2/c1-12-17(18(21)25(24-12)11-13-6-8-14(22)9-7-13)10-23-26-19(27)15-4-2-3-5-16(15)20(26)28/h2-10H,11H2,1H3
InChIKeyYOBKTBBLUIVSQD-UHFFFAOYSA-N
MW396.81 g/mol
LogP3.66
Rot. Bonds4

About 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione

2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione (PubChem CID 2692319) has the molecular formula C20H14ClFN4O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione
PubChem CID2692319
Molecular FormulaC20H14ClFN4O2
Molecular Weight396.81 g/mol
Exact Mass396.08
IUPAC Name2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H14ClFN4O2/c1-12-17(18(21)25(24-12)11-13-6-8-14(22)9-7-13)10-23-26-19(27)15-4-2-3-5-16(15)20(26)28/h2-10H,11H2,1H3
InChIKeyYOBKTBBLUIVSQD-UHFFFAOYSA-N
XLogP3.66
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 8833290
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
(5Z)-5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494781
4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357876
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
CID 6892777
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 45114683
1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
CID 4013966

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione (CID 2692319) is 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
The InChIKey is YOBKTBBLUIVSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2/c1-12-17(18(21)25(24-12)11-13-6-8-14(22)9-7-13)10-23-26-19(27)15-4-2-3-5-16(15)20(26)28/h2-10H,11H2,1H3.
What are the key properties of 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione?
2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione has a molecular weight of 396.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 2692319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).