[(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone

C21H24FN3O3 — CID 102449235

IUPAC[(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCC(C)C[C@@H]1C[C@](C)(c2cccc(F)c2)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C21H24FN3O3/c1-14(2)11-18-13-21(3,16-5-4-6-17(22)12-16)24(23-18)20(26)15-7-9-19(10-8-15)25(27)28/h4-10,12,14,18,23H,11,13H2,1-3H3/t18-,21-/m1/s1
InChIKeySEATYIBVLCZMMT-WIYYLYMNSA-N
MW385.44 g/mol
LogP4.41
Rot. Bonds5

About [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone

[(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 102449235) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID102449235
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name[(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCC(C)C[C@@H]1C[C@](C)(c2cccc(F)c2)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C21H24FN3O3/c1-14(2)11-18-13-21(3,16-5-4-6-17(22)12-16)24(23-18)20(26)15-7-9-19(10-8-15)25(27)28/h4-10,12,14,18,23H,11,13H2,1-3H3/t18-,21-/m1/s1
InChIKeySEATYIBVLCZMMT-WIYYLYMNSA-N
XLogP4.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2,2-dimethyl-5-(2-methylpropyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 82251060
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone
CID 5087255
[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42844155
(3-fluorophenyl)-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 82246689
[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863805
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166436
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-(4-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 46104267

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone (CID 102449235) is [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone is CC(C)C[C@@H]1C[C@](C)(c2cccc(F)c2)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is SEATYIBVLCZMMT-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-14(2)11-18-13-21(3,16-5-4-6-17(22)12-16)24(23-18)20(26)15-7-9-19(10-8-15)25(27)28/h4-10,12,14,18,23H,11,13H2,1-3H3/t18-,21-/m1/s1.
What are the key properties of [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone?
[(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 385.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(3-fluorophenyl)-5-methyl-3-(2-methylpropyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 102449235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).