N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide

C21H23FN6O5 — CID 55787698

IUPACN-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(=O)C3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)CC2)cn1
InChIInChI=1S/C21H23FN6O5/c1-25-11-14(10-23-25)20(30)24-15-4-6-26(7-5-15)21(31)13-8-19(29)27(12-13)16-2-3-17(22)18(9-16)28(32)33/h2-3,9-11,13,15H,4-8,12H2,1H3,(H,24,30)
InChIKeyIYOGENITTPHHKP-UHFFFAOYSA-N
MW458.45 g/mol
LogP1.24
Rot. Bonds5

About N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide

N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 55787698) has the molecular formula C21H23FN6O5 and a molecular weight of 458.45 g/mol. Its IUPAC name is N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID55787698
Molecular FormulaC21H23FN6O5
Molecular Weight458.45 g/mol
Exact Mass458.17
IUPAC NameN-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(=O)C3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)CC2)cn1
InChIInChI=1S/C21H23FN6O5/c1-25-11-14(10-23-25)20(30)24-15-4-6-26(7-5-15)21(31)13-8-19(29)27(12-13)16-2-3-17(22)18(9-16)28(32)33/h2-3,9-11,13,15H,4-8,12H2,1H3,(H,24,30)
InChIKeyIYOGENITTPHHKP-UHFFFAOYSA-N
XLogP1.24
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 55807852
N,N-diethyl-4-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-sulfonamide
CID 55571165
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
N-[1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 46576773
N-[1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidin-4-yl]benzamide
CID 46576515
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 86783658
N-cyclohexyl-1-(4-fluoro-3-nitrophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55537021
N-[1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 41246549
4-(3,4-dihydro-2H-1,6-naphthyridine-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 167784016
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
1-(4-chlorophenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119563793

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide (CID 55787698) is N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2CCN(C(=O)C3CC(=O)N(c4ccc(F)c([N+](=O)[O-])c4)C3)CC2)cn1.
What is the InChIKey of N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is IYOGENITTPHHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O5/c1-25-11-14(10-23-25)20(30)24-15-4-6-26(7-5-15)21(31)13-8-19(29)27(12-13)16-2-3-17(22)18(9-16)28(32)33/h2-3,9-11,13,15H,4-8,12H2,1H3,(H,24,30).
What are the key properties of N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 458.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55787698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).