(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone

C17H19N5O3 — CID 114195848

IUPAC(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone
SMILESNc1cnc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N5O3/c18-15-11-19-16(22(24)25)10-14(15)17(23)21-8-6-20(7-9-21)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12,18H2
InChIKeyPIECZDYKFCPBKC-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.53
Rot. Bonds4

About (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone

(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone (PubChem CID 114195848) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone
PubChem CID114195848
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone
SMILESNc1cnc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N5O3/c18-15-11-19-16(22(24)25)10-14(15)17(23)21-8-6-20(7-9-21)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12,18H2
InChIKeyPIECZDYKFCPBKC-UHFFFAOYSA-N
XLogP1.53
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone
CID 110853109
3-(4-benzylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 16620986
5-(4-benzylpiperazine-1-carbonyl)-2-phenyl-1H-pyrimidin-6-one
CID 92648682
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone (CID 114195848) is (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone is Nc1cnc([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone?
The InChIKey is PIECZDYKFCPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c18-15-11-19-16(22(24)25)10-14(15)17(23)21-8-6-20(7-9-21)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12,18H2.
What are the key properties of (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone?
(5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 341.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-nitro-4-pyridinyl)-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 114195848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).