N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C22H20FN5O4 — CID 55670106

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C22H20FN5O4/c1-13-9-14(2)27(25-13)19-6-4-3-5-18(19)24-22(30)15-10-21(29)26(12-15)16-7-8-17(23)20(11-16)28(31)32/h3-9,11,15H,10,12H2,1-2H3,(H,24,30)
InChIKeyVTKGULKQSLXNAA-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.53
Rot. Bonds5

About N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55670106) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55670106
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)n1
InChIInChI=1S/C22H20FN5O4/c1-13-9-14(2)27(25-13)19-6-4-3-5-18(19)24-22(30)15-10-21(29)26(12-15)16-7-8-17(23)20(11-16)28(31)32/h3-9,11,15H,10,12H2,1-2H3,(H,24,30)
InChIKeyVTKGULKQSLXNAA-UHFFFAOYSA-N
XLogP3.53
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 25496965
1-(4-fluoro-3-nitrophenyl)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55571396
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55762901
1-(4-fluoro-3-nitrophenyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55900338
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 46538960
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
(3S)-N-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056673
(3R)-1-(4-methyl-3-nitrophenyl)-N-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 9056660
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate
CID 55572524
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
(3S)-N-(2,3-dichlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056655

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55670106) is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)n(-c2ccccc2NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VTKGULKQSLXNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-13-9-14(2)27(25-13)19-6-4-3-5-18(19)24-22(30)15-10-21(29)26(12-15)16-7-8-17(23)20(11-16)28(31)32/h3-9,11,15H,10,12H2,1-2H3,(H,24,30).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55670106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).