[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol

C16H17FN4O3 — CID 133438806

IUPAC[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C16H17FN4O3/c17-13-2-4-16(18-10-13)20-7-5-19(6-8-20)15-9-12(11-22)1-3-14(15)21(23)24/h1-4,9-10,22H,5-8,11H2
InChIKeySRSMCKKWFOKSGW-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.95
Rot. Bonds4

About [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol

[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol (PubChem CID 133438806) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
PubChem CID133438806
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C16H17FN4O3/c17-13-2-4-16(18-10-13)20-7-5-19(6-8-20)15-9-12(11-22)1-3-14(15)21(23)24/h1-4,9-10,22H,5-8,11H2
InChIKeySRSMCKKWFOKSGW-UHFFFAOYSA-N
XLogP1.95
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.95
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-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol
CID 133437975
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
CID 133437985
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
CID 84597821
[4-nitro-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methanol
CID 133438802
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol
CID 133438790

Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol?
The IUPAC name of [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol (CID 133438806) is [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1N1CCN(c2ccc(F)cn2)CC1.
What is the InChIKey of [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol?
The InChIKey is SRSMCKKWFOKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c17-13-2-4-16(18-10-13)20-7-5-19(6-8-20)15-9-12(11-22)1-3-14(15)21(23)24/h1-4,9-10,22H,5-8,11H2.
What are the key properties of [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol?
[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol has a molecular weight of 332.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol is sourced from PubChem (CID 133438806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).