[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone

C21H20N4O3 — CID 97014629

IUPAC[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCC[C@@H](c3ccn[nH]3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3/c26-21(15-5-2-1-3-6-15)16-8-9-19(20(13-16)25(27)28)24-12-4-7-17(14-24)18-10-11-22-23-18/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,22,23)/t17-/m1/s1
InChIKeyPFRZUAPPXGURDV-QGZVFWFLSA-N
MW376.42 g/mol
LogP3.93
Rot. Bonds5

About [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone

[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone (PubChem CID 97014629) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone
PubChem CID97014629
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCC[C@@H](c3ccn[nH]3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3/c26-21(15-5-2-1-3-6-15)16-8-9-19(20(13-16)25(27)28)24-12-4-7-17(14-24)18-10-11-22-23-18/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,22,23)/t17-/m1/s1
InChIKeyPFRZUAPPXGURDV-QGZVFWFLSA-N
XLogP3.93
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
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

[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-(4-benzoyl-2-nitrophenyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55829453
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
CID 9107897
1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 9107870
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone (CID 97014629) is [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(N2CCC[C@@H](c3ccn[nH]3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone?
The InChIKey is PFRZUAPPXGURDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(15-5-2-1-3-6-15)16-8-9-19(20(13-16)25(27)28)24-12-4-7-17(14-24)18-10-11-22-23-18/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,22,23)/t17-/m1/s1.
What are the key properties of [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone?
[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone has a molecular weight of 376.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 97014629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).