4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C17H19N5O3 — CID 25359833

IUPAC4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H19N5O3/c23-17(19-13-14-2-1-7-18-12-14)21-10-8-20(9-11-21)15-3-5-16(6-4-15)22(24)25/h1-7,12H,8-11,13H2,(H,19,23)
InChIKeyBTYZVSOGOAIAKL-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.02
Rot. Bonds4

About 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 25359833) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID25359833
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H19N5O3/c23-17(19-13-14-2-1-7-18-12-14)21-10-8-20(9-11-21)15-3-5-16(6-4-15)22(24)25/h1-7,12H,8-11,13H2,(H,19,23)
InChIKeyBTYZVSOGOAIAKL-UHFFFAOYSA-N
XLogP2.02
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615
4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108593
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
N-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 2918860
N'-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazine-2-carbohydrazide
CID 24616065
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 2943822
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 25359833) is 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is O=C(NCc1cccnc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is BTYZVSOGOAIAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c23-17(19-13-14-2-1-7-18-12-14)21-10-8-20(9-11-21)15-3-5-16(6-4-15)22(24)25/h1-7,12H,8-11,13H2,(H,19,23).
What are the key properties of 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 25359833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).