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

C19H21FN2O2 — CID 54559713

IUPACmethyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate
SMILESCOC(=O)CCCC=Cc1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C19H21FN2O2/c1-24-19(23)9-4-2-3-7-17-16-6-5-8-18(16)22(21-17)15-12-10-14(20)11-13-15/h3,7,10-13H,2,4-6,8-9H2,1H3
InChIKeyZPRIFVWRSIULNI-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.86
Rot. Bonds6

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

methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate (PubChem CID 54559713) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate
PubChem CID54559713
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Namemethyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate
SMILESCOC(=O)CCCC=Cc1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C19H21FN2O2/c1-24-19(23)9-4-2-3-7-17-16-6-5-8-18(16)22(21-17)15-12-10-14(20)11-13-15/h3,7,10-13H,2,4-6,8-9H2,1H3
InChIKeyZPRIFVWRSIULNI-UHFFFAOYSA-N
XLogP3.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate?
The IUPAC name of methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate (CID 54559713) is methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate.
What is the SMILES notation for methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate?
The canonical SMILES for methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate is COC(=O)CCCC=Cc1nn(-c2ccc(F)cc2)c2c1CCC2.
What is the InChIKey of methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate?
The InChIKey is ZPRIFVWRSIULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-24-19(23)9-4-2-3-7-17-16-6-5-8-18(16)22(21-17)15-12-10-14(20)11-13-15/h3,7,10-13H,2,4-6,8-9H2,1H3.
What are the key properties of methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate?
methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate has a molecular weight of 328.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]hex-5-enoate is sourced from PubChem (CID 54559713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).