1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine

C17H19FN4O3 — CID 133348240

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine
SMILESCOc1ccc(N2CCN(c3nccc(C)c3[N+](=O)[O-])CC2)cc1F
InChIInChI=1S/C17H19FN4O3/c1-12-5-6-19-17(16(12)22(23)24)21-9-7-20(8-10-21)13-3-4-15(25-2)14(18)11-13/h3-6,11H,7-10H2,1-2H3
InChIKeyJYCZGQZSAUJKPA-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.77
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine

1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine (PubChem CID 133348240) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine
PubChem CID133348240
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine
SMILESCOc1ccc(N2CCN(c3nccc(C)c3[N+](=O)[O-])CC2)cc1F
InChIInChI=1S/C17H19FN4O3/c1-12-5-6-19-17(16(12)22(23)24)21-9-7-20(8-10-21)13-3-4-15(25-2)14(18)11-13/h3-6,11H,7-10H2,1-2H3
InChIKeyJYCZGQZSAUJKPA-UHFFFAOYSA-N
XLogP2.77
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
CID 133348181
1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 126823469
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine
CID 3555499
1-(3-fluoro-4-methoxyphenyl)-4-[2-(methoxymethyl)-4-nitrophenyl]piperazine
CID 133348234
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 133398941
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 133348137
1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133348150
1-(4-fluoro-2-methoxyphenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 133315780

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine (CID 133348240) is 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine is COc1ccc(N2CCN(c3nccc(C)c3[N+](=O)[O-])CC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine?
The InChIKey is JYCZGQZSAUJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-12-5-6-19-17(16(12)22(23)24)21-9-7-20(8-10-21)13-3-4-15(25-2)14(18)11-13/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine?
1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine has a molecular weight of 346.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 133348240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).