1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C26H25N5O5 — CID 3671163

IUPAC1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(Cn1ccc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1
InChIInChI=1S/C26H25N5O5/c32-24(16-29-14-11-22(27-29)17-5-7-20(8-6-17)31(34)35)28-12-9-19(10-13-28)30-25-21-4-2-1-3-18(21)15-23(25)36-26(30)33/h1-8,11,14,19,23,25H,9-10,12-13,15-16H2
InChIKeyOOBQUIAIJWIFML-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.57
Rot. Bonds5

About 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 3671163) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID3671163
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(Cn1ccc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1
InChIInChI=1S/C26H25N5O5/c32-24(16-29-14-11-22(27-29)17-5-7-20(8-6-17)31(34)35)28-12-9-19(10-13-28)30-25-21-4-2-1-3-18(21)15-23(25)36-26(30)33/h1-8,11,14,19,23,25H,9-10,12-13,15-16H2
InChIKeyOOBQUIAIJWIFML-UHFFFAOYSA-N
XLogP3.57
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.57
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 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 3671163) is 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C(Cn1ccc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCC(N2C(=O)OC3Cc4ccccc4C32)CC1.
What is the InChIKey of 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is OOBQUIAIJWIFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c32-24(16-29-14-11-22(27-29)17-5-7-20(8-6-17)31(34)35)28-12-9-19(10-13-28)30-25-21-4-2-1-3-18(21)15-23(25)36-26(30)33/h1-8,11,14,19,23,25H,9-10,12-13,15-16H2.
What are the key properties of 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 487.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 3671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).