5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide

C22H23N5O3 — CID 39190264

IUPAC5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C22H23N5O3/c28-22(24-18-7-4-6-17(14-18)16-26-13-5-10-23-26)20-15-19(27(29)30)8-9-21(20)25-11-2-1-3-12-25/h4-10,13-15H,1-3,11-12,16H2,(H,24,28)
InChIKeyDUNKJCHMERLSQA-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.08
Rot. Bonds6

About 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide

5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide (PubChem CID 39190264) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
PubChem CID39190264
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C22H23N5O3/c28-22(24-18-7-4-6-17(14-18)16-26-13-5-10-23-26)20-15-19(27(29)30)8-9-21(20)25-11-2-1-3-12-25/h4-10,13-15H,1-3,11-12,16H2,(H,24,28)
InChIKeyDUNKJCHMERLSQA-UHFFFAOYSA-N
XLogP4.08
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.08
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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Related Compounds

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 43024983
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 55673941
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 43914936
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide (CID 39190264) is 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide is O=C(Nc1cccc(Cn2cccn2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is DUNKJCHMERLSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(24-18-7-4-6-17(14-18)16-26-13-5-10-23-26)20-15-19(27(29)30)8-9-21(20)25-11-2-1-3-12-25/h4-10,13-15H,1-3,11-12,16H2,(H,24,28).
What are the key properties of 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide?
5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 405.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 39190264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).