1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C21H20FN3OS — CID 46698983

IUPAC1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCCSc1ccccc1)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C21H20FN3OS/c22-15-9-11-16(12-10-15)25-19-8-4-7-18(19)20(24-25)21(26)23-13-14-27-17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,23,26)
InChIKeyRCQGEQWUESOSPM-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.02
Rot. Bonds6

About 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 46698983) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
PubChem CID46698983
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(NCCSc1ccccc1)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C21H20FN3OS/c22-15-9-11-16(12-10-15)25-19-8-4-7-18(19)20(24-25)21(26)23-13-14-27-17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,23,26)
InChIKeyRCQGEQWUESOSPM-UHFFFAOYSA-N
XLogP4.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
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 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 46698983) is 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is O=C(NCCSc1ccccc1)c1nn(-c2ccc(F)cc2)c2c1CCC2.
What is the InChIKey of 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is RCQGEQWUESOSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-15-9-11-16(12-10-15)25-19-8-4-7-18(19)20(24-25)21(26)23-13-14-27-17-5-2-1-3-6-17/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,23,26).
What are the key properties of 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?
1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(2-phenylsulfanylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 46698983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).