5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline

C13H9FN4O2 — CID 47066374

IUPAC5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline
SMILESO=[N+]([O-])c1ccnn1Cc1ccc(F)c2cccnc12
InChIInChI=1S/C13H9FN4O2/c14-11-4-3-9(13-10(11)2-1-6-15-13)8-17-12(18(19)20)5-7-16-17/h1-7H,8H2
InChIKeyKLYCFFWHPZGQAE-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.53
Rot. Bonds3

About 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline

5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline (PubChem CID 47066374) has the molecular formula C13H9FN4O2 and a molecular weight of 272.24 g/mol. Its IUPAC name is 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline.

Molecular Properties

Compound Name5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline
PubChem CID47066374
Molecular FormulaC13H9FN4O2
Molecular Weight272.24 g/mol
Exact Mass272.07
IUPAC Name5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline
SMILESO=[N+]([O-])c1ccnn1Cc1ccc(F)c2cccnc12
InChIInChI=1S/C13H9FN4O2/c14-11-4-3-9(13-10(11)2-1-6-15-13)8-17-12(18(19)20)5-7-16-17/h1-7H,8H2
InChIKeyKLYCFFWHPZGQAE-UHFFFAOYSA-N
XLogP2.53
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
CID 47058562
4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile
CID 47330388
1-benzyl-5-nitropyrazole
CID 15740730
1-ethyl-4-fluoro-2-[(5-nitropyrazol-1-yl)methyl]benzimidazole
CID 75384616
4-[(5-fluoroquinolin-8-yl)methyl]-2-methylmorpholine
CID 42957454
2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid
CID 107461284
8-[(5-fluoroquinolin-8-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770132
4-fluoro-N-[(5-nitroquinolin-8-yl)methyl]benzenesulfonamide
CID 132515099
3-[[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 56812503
8-chloro-5-fluoroquinoline
CID 53435993
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone
CID 55680173

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline?
The IUPAC name of 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline (CID 47066374) is 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline.
What is the SMILES notation for 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline?
The canonical SMILES for 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline is O=[N+]([O-])c1ccnn1Cc1ccc(F)c2cccnc12.
What is the InChIKey of 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline?
The InChIKey is KLYCFFWHPZGQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2/c14-11-4-3-9(13-10(11)2-1-6-15-13)8-17-12(18(19)20)5-7-16-17/h1-7H,8H2.
What are the key properties of 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline?
5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline has a molecular weight of 272.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline is sourced from PubChem (CID 47066374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).