[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C24H22FN3O3 — CID 55496356

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OC(C(=O)NC1CC1)c1ccccc1)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C24H22FN3O3/c25-16-9-13-18(14-10-16)28-20-8-4-7-19(20)21(27-28)24(30)31-22(15-5-2-1-3-6-15)23(29)26-17-11-12-17/h1-3,5-6,9-10,13-14,17,22H,4,7-8,11-12H2,(H,26,29)
InChIKeyRWSXSGNEVUIXAE-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.68
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 55496356) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID55496356
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESO=C(OC(C(=O)NC1CC1)c1ccccc1)c1nn(-c2ccc(F)cc2)c2c1CCC2
InChIInChI=1S/C24H22FN3O3/c25-16-9-13-18(14-10-16)28-20-8-4-7-19(20)21(27-28)24(30)31-22(15-5-2-1-3-6-15)23(29)26-17-11-12-17/h1-3,5-6,9-10,13-14,17,22H,4,7-8,11-12H2,(H,26,29)
InChIKeyRWSXSGNEVUIXAE-UHFFFAOYSA-N
XLogP3.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 55496356) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is O=C(OC(C(=O)NC1CC1)c1ccccc1)c1nn(-c2ccc(F)cc2)c2c1CCC2.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is RWSXSGNEVUIXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c25-16-9-13-18(14-10-16)28-20-8-4-7-19(20)21(27-28)24(30)31-22(15-5-2-1-3-6-15)23(29)26-17-11-12-17/h1-3,5-6,9-10,13-14,17,22H,4,7-8,11-12H2,(H,26,29).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 55496356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).