1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide

C23H21FN4O4 — CID 91955231

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN4O4/c1-14-10-21(28(26-14)17-5-3-16(24)4-6-17)25-23(30)18-7-9-22(29)27(18)12-15-2-8-19-20(11-15)32-13-31-19/h2-6,8,10-11,18H,7,9,12-13H2,1H3,(H,25,30)
InChIKeyPVSPVWGDHOVOFY-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.18
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955231) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID91955231
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN4O4/c1-14-10-21(28(26-14)17-5-3-16(24)4-6-17)25-23(30)18-7-9-22(29)27(18)12-15-2-8-19-20(11-15)32-13-31-19/h2-6,8,10-11,18H,7,9,12-13H2,1H3,(H,25,30)
InChIKeyPVSPVWGDHOVOFY-UHFFFAOYSA-N
XLogP3.18
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955244
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(2-pentan-3-ylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 91955273
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955484
1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-5-oxopyrrolidine-2-carboxamide
CID 91955279
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955201
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 91955231) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is PVSPVWGDHOVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-14-10-21(28(26-14)17-5-3-16(24)4-6-17)25-23(30)18-7-9-22(29)27(18)12-15-2-8-19-20(11-15)32-13-31-19/h2-6,8,10-11,18H,7,9,12-13H2,1H3,(H,25,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).