[(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone

C17H15N3O4 — CID 2391361

IUPAC[(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone
SMILESC[C@]1(O)C=C(c2ccccc2)NN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-17(22)11-14(12-7-3-2-4-8-12)18-19(17)16(21)13-9-5-6-10-15(13)20(23)24/h2-11,18,22H,1H3/t17-/m0/s1
InChIKeyFLBBKUXQAIKZCA-KRWDZBQOSA-N
MW325.32 g/mol
LogP2.30
Rot. Bonds3

About [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone

[(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone (PubChem CID 2391361) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone
PubChem CID2391361
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name[(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone
SMILESC[C@]1(O)C=C(c2ccccc2)NN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4/c1-17(22)11-14(12-7-3-2-4-8-12)18-19(17)16(21)13-9-5-6-10-15(13)20(23)24/h2-11,18,22H,1H3/t17-/m0/s1
InChIKeyFLBBKUXQAIKZCA-KRWDZBQOSA-N
XLogP2.30
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

benzene;2-nitrobenzoic acid
CID 19891435
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone
CID 3107185
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone (CID 2391361) is [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone is C[C@]1(O)C=C(c2ccccc2)NN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone?
The InChIKey is FLBBKUXQAIKZCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-17(22)11-14(12-7-3-2-4-8-12)18-19(17)16(21)13-9-5-6-10-15(13)20(23)24/h2-11,18,22H,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone?
[(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone has a molecular weight of 325.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-methyl-5-phenyl-1H-pyrazol-2-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 2391361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).