(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone

C21H23N5O4 — CID 19442643

IUPAC(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCC(Cc3ccccc3)CC2)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C21H23N5O4/c1-15-18(14-25-12-9-19(22-25)26(28)29)20(23-30-15)21(27)24-10-7-17(8-11-24)13-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3
InChIKeyWJKCFGLLNLYUIX-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.23
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone

(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 19442643) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
PubChem CID19442643
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCC(Cc3ccccc3)CC2)c1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C21H23N5O4/c1-15-18(14-25-12-9-19(22-25)26(28)29)20(23-30-15)21(27)24-10-7-17(8-11-24)13-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3
InChIKeyWJKCFGLLNLYUIX-UHFFFAOYSA-N
XLogP3.23
TPSA107.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
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'}

Analyze (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperidin-1-yl)-[5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
CID 19442402
(4-benzylpiperidin-1-yl)-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19486314
5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442712
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503
(4-benzylpiperidin-1-yl)-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
CID 110855772
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 84603688
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
3-(4-benzylpiperidine-1-carbonyl)-5,6-dimethyl-1H-pyrazin-2-one
CID 154795486

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone (CID 19442643) is (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2CCC(Cc3ccccc3)CC2)c1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is WJKCFGLLNLYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15-18(14-25-12-9-19(22-25)26(28)29)20(23-30-15)21(27)24-10-7-17(8-11-24)13-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 409.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 19442643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).