[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate

C21H19FN2O3 — CID 71884376

IUPAC[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate
SMILESO=C(OCc1nn(-c2ccc(F)cc2)c2c1CCC2)c1cccc(CO)c1
InChIInChI=1S/C21H19FN2O3/c22-16-7-9-17(10-8-16)24-20-6-2-5-18(20)19(23-24)13-27-21(26)15-4-1-3-14(11-15)12-25/h1,3-4,7-11,25H,2,5-6,12-13H2
InChIKeyITIYBPPNMXCWEB-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.35
Rot. Bonds5

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

[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate (PubChem CID 71884376) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate
PubChem CID71884376
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate
SMILESO=C(OCc1nn(-c2ccc(F)cc2)c2c1CCC2)c1cccc(CO)c1
InChIInChI=1S/C21H19FN2O3/c22-16-7-9-17(10-8-16)24-20-6-2-5-18(20)19(23-24)13-27-21(26)15-4-1-3-14(11-15)12-25/h1,3-4,7-11,25H,2,5-6,12-13H2
InChIKeyITIYBPPNMXCWEB-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate?
The IUPAC name of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate (CID 71884376) is [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate.
What is the SMILES notation for [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate?
The canonical SMILES for [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate is O=C(OCc1nn(-c2ccc(F)cc2)c2c1CCC2)c1cccc(CO)c1.
What is the InChIKey of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate?
The InChIKey is ITIYBPPNMXCWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-16-7-9-17(10-8-16)24-20-6-2-5-18(20)19(23-24)13-27-21(26)15-4-1-3-14(11-15)12-25/h1,3-4,7-11,25H,2,5-6,12-13H2.
What are the key properties of [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate?
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate has a molecular weight of 366.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 3-(hydroxymethyl)benzoate is sourced from PubChem (CID 71884376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).