4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

C23H29N5O5 — CID 3871358

IUPAC4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)CC1COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C23H29N5O5/c1-16(2)13-20-15-33-23(30)27(20)18-7-10-25(11-8-18)22(29)14-26-12-9-21(24-26)17-3-5-19(6-4-17)28(31)32/h3-6,9,12,16,18,20H,7-8,10-11,13-15H2,1-2H3
InChIKeyMBGXCNCJQSORMI-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.32
Rot. Bonds7

About 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 3871358) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID3871358
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)CC1COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C23H29N5O5/c1-16(2)13-20-15-33-23(30)27(20)18-7-10-25(11-8-18)22(29)14-26-12-9-21(24-26)17-3-5-19(6-4-17)28(31)32/h3-6,9,12,16,18,20H,7-8,10-11,13-15H2,1-2H3
InChIKeyMBGXCNCJQSORMI-UHFFFAOYSA-N
XLogP3.32
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (CID 3871358) is 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is CC(C)CC1COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is MBGXCNCJQSORMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-16(2)13-20-15-33-23(30)27(20)18-7-10-25(11-8-18)22(29)14-26-12-9-21(24-26)17-3-5-19(6-4-17)28(31)32/h3-6,9,12,16,18,20H,7-8,10-11,13-15H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 455.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 3871358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).