2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide

C24H27N5O3 — CID 134000473

IUPAC2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCCc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C24H27N5O3/c1-18-10-13-27(14-11-18)23-8-7-21(29(31)32)15-22(23)24(30)25-12-9-19-16-26-28(17-19)20-5-3-2-4-6-20/h2-8,15-18H,9-14H2,1H3,(H,25,30)
InChIKeyNKTSOWJAFCGPFF-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.99
Rot. Bonds7

About 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide

2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide (PubChem CID 134000473) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
PubChem CID134000473
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCCc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C24H27N5O3/c1-18-10-13-27(14-11-18)23-8-7-21(29(31)32)15-22(23)24(30)25-12-9-19-16-26-28(17-19)20-5-3-2-4-6-20/h2-8,15-18H,9-14H2,1H3,(H,25,30)
InChIKeyNKTSOWJAFCGPFF-UHFFFAOYSA-N
XLogP3.99
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide (CID 134000473) is 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCCc2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is NKTSOWJAFCGPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-18-10-13-27(14-11-18)23-8-7-21(29(31)32)15-22(23)24(30)25-12-9-19-16-26-28(17-19)20-5-3-2-4-6-20/h2-8,15-18H,9-14H2,1H3,(H,25,30).
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide?
2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 433.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 134000473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).