2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione

C21H15FN4O4 — CID 52766928

IUPAC2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C21H15FN4O4/c22-12-7-9-13(10-8-12)25-17-5-1-3-14(17)16(23-25)11-24-20(27)15-4-2-6-18(26(29)30)19(15)21(24)28/h2,4,6-10H,1,3,5,11H2
InChIKeySIIRKCYCZABOHA-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.20
Rot. Bonds4

About 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione

2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione (PubChem CID 52766928) has the molecular formula C21H15FN4O4 and a molecular weight of 406.37 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione
PubChem CID52766928
Molecular FormulaC21H15FN4O4
Molecular Weight406.37 g/mol
Exact Mass406.11
IUPAC Name2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C21H15FN4O4/c22-12-7-9-13(10-8-12)25-17-5-1-3-14(17)16(23-25)11-24-20(27)15-4-2-6-18(26(29)30)19(15)21(24)28/h2,4,6-10H,1,3,5,11H2
InChIKeySIIRKCYCZABOHA-UHFFFAOYSA-N
XLogP3.20
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione (CID 52766928) is 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1CCC2.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is SIIRKCYCZABOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4/c22-12-7-9-13(10-8-12)25-17-5-1-3-14(17)16(23-25)11-24-20(27)15-4-2-6-18(26(29)30)19(15)21(24)28/h2,4,6-10H,1,3,5,11H2.
What are the key properties of 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione?
2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 406.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 52766928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).