2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione

C23H17Cl2N3O3 — CID 146291573

IUPAC2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C1COCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C23H17Cl2N3O3/c24-17-6-5-14(20(25)9-17)11-28-21-15(12-31-13-16(21)10-26-28)7-8-27-22(29)18-3-1-2-4-19(18)23(27)30/h1-7,9-10H,8,11-13H2
InChIKeyOPBORKXDAMSNJA-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.45
Rot. Bonds4

About 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione

2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione (PubChem CID 146291573) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione
PubChem CID146291573
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC=C1COCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C23H17Cl2N3O3/c24-17-6-5-14(20(25)9-17)11-28-21-15(12-31-13-16(21)10-26-28)7-8-27-22(29)18-3-1-2-4-19(18)23(27)30/h1-7,9-10H,8,11-13H2
InChIKeyOPBORKXDAMSNJA-UHFFFAOYSA-N
XLogP4.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.45
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-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione (CID 146291573) is 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC=C1COCc2cnn(Cc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione?
The InChIKey is OPBORKXDAMSNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c24-17-6-5-14(20(25)9-17)11-28-21-15(12-31-13-16(21)10-26-28)7-8-27-22(29)18-3-1-2-4-19(18)23(27)30/h1-7,9-10H,8,11-13H2.
What are the key properties of 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione?
2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione has a molecular weight of 454.31 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2,4-dichlorophenyl)methyl]-4H-pyrano[3,4-d]pyrazol-7-ylidene]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 146291573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).