N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide

C16H17N5O3 — CID 28689186

IUPACN-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C16H17N5O3/c22-16(12-2-1-5-18-11-12)19-13-3-4-14(15(10-13)21(23)24)20-8-6-17-7-9-20/h1-5,10-11,17H,6-9H2,(H,19,22)
InChIKeyNBXXFANMUBPCHT-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.65
Rot. Bonds4

About N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide

N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide (PubChem CID 28689186) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide
PubChem CID28689186
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C16H17N5O3/c22-16(12-2-1-5-18-11-12)19-13-3-4-14(15(10-13)21(23)24)20-8-6-17-7-9-20/h1-5,10-11,17H,6-9H2,(H,19,22)
InChIKeyNBXXFANMUBPCHT-UHFFFAOYSA-N
XLogP1.65
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
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

3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689107
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 4836900
N-(3-nitro-4-piperazin-1-ylphenyl)-4-phenylmethoxybenzamide
CID 28689246
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689148
2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689132
5-bromo-N-(4-morpholin-4-yl-3-nitrophenyl)pyridine-3-carboxamide
CID 17127152
2-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
CID 28689240
N-[3-[(2-nitrobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39679512
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
2-(3-methylphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
CID 28689196
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 55763705
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide (CID 28689186) is N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide is O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide?
The InChIKey is NBXXFANMUBPCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-16(12-2-1-5-18-11-12)19-13-3-4-14(15(10-13)21(23)24)20-8-6-17-7-9-20/h1-5,10-11,17H,6-9H2,(H,19,22).
What are the key properties of N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide?
N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 28689186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).