[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate

C21H18FN3O3 — CID 134026276

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2ccc(N3CCCC3=O)cc2)cnn1-c1ccccc1F
InChIInChI=1S/C21H18FN3O3/c1-14-17(13-23-25(14)19-6-3-2-5-18(19)22)21(27)28-16-10-8-15(9-11-16)24-12-4-7-20(24)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3
InChIKeyNSODZDXECIKHRX-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.67
Rot. Bonds4

About [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate

[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate (PubChem CID 134026276) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate
PubChem CID134026276
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)Oc2ccc(N3CCCC3=O)cc2)cnn1-c1ccccc1F
InChIInChI=1S/C21H18FN3O3/c1-14-17(13-23-25(14)19-6-3-2-5-18(19)22)21(27)28-16-10-8-15(9-11-16)24-12-4-7-20(24)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3
InChIKeyNSODZDXECIKHRX-UHFFFAOYSA-N
XLogP3.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46611893
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate
CID 33089114
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-phenoxypyridine-3-carboxylate
CID 51110358
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 51218356
[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 134026359
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 46611878
(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 55881783
phenyl 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 27444483
[4-(2-oxopyrrolidin-1-yl)phenyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30042815
N'-(2-fluorobenzoyl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
CID 33480680
(4-ethylpiperazin-1-yl)-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 134023843
1-(2-fluorophenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 144843497

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate (CID 134026276) is [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate is Cc1c(C(=O)Oc2ccc(N3CCCC3=O)cc2)cnn1-c1ccccc1F.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is NSODZDXECIKHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-14-17(13-23-25(14)19-6-3-2-5-18(19)22)21(27)28-16-10-8-15(9-11-16)24-12-4-7-20(24)26/h2-3,5-6,8-11,13H,4,7,12H2,1H3.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 134026276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).