2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione

C27H21F2N3O3 — CID 21090702

IUPAC2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C27H21F2N3O3/c1-35-20-12-10-19(11-13-20)32-24(16-23(30-32)25(28)29)18-8-6-17(7-9-18)14-15-31-26(33)21-4-2-3-5-22(21)27(31)34/h2-13,16,25H,14-15H2,1H3
InChIKeyIWYGBBHMIRYCQA-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.32
Rot. Bonds7

About 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione

2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 21090702) has the molecular formula C27H21F2N3O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID21090702
Molecular FormulaC27H21F2N3O3
Molecular Weight473.48 g/mol
Exact Mass473.16
IUPAC Name2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C27H21F2N3O3/c1-35-20-12-10-19(11-13-20)32-24(16-23(30-32)25(28)29)18-8-6-17(7-9-18)14-15-31-26(33)21-4-2-3-5-22(21)27(31)34/h2-13,16,25H,14-15H2,1H3
InChIKeyIWYGBBHMIRYCQA-UHFFFAOYSA-N
XLogP5.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione (CID 21090702) is 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione is COc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is IWYGBBHMIRYCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3/c1-35-20-12-10-19(11-13-20)32-24(16-23(30-32)25(28)29)18-8-6-17(7-9-18)14-15-31-26(33)21-4-2-3-5-22(21)27(31)34/h2-13,16,25H,14-15H2,1H3.
What are the key properties of 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione?
2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 473.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 21090702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).