8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine

C13H11N5O2 — CID 83066852

IUPAC8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cccc2c(NCc3ccn[nH]3)ccnc12
InChIInChI=1S/C13H11N5O2/c19-18(20)12-3-1-2-10-11(5-6-14-13(10)12)15-8-9-4-7-16-17-9/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKeyLJIZUQVXNGNPGR-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.48
Rot. Bonds4

About 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine

8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine (PubChem CID 83066852) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine.

Molecular Properties

Compound Name8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine
PubChem CID83066852
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cccc2c(NCc3ccn[nH]3)ccnc12
InChIInChI=1S/C13H11N5O2/c19-18(20)12-3-1-2-10-11(5-6-14-13(10)12)15-8-9-4-7-16-17-9/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKeyLJIZUQVXNGNPGR-UHFFFAOYSA-N
XLogP2.48
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

8-nitro-N-(2H-tetrazol-5-ylmethyl)quinolin-4-amine
CID 83066870
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
CID 106373840
N-but-3-enyl-8-nitroquinolin-4-amine
CID 113465769
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
8-nitro-N-pentan-3-ylquinolin-4-amine
CID 83060706
3-methyl-8-nitro-N-(1H-pyrazol-5-ylmethyl)isoquinolin-5-amine
CID 102714282
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
5-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-6-amine
CID 61284113
5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one
CID 83066906
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106307225

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine?
The IUPAC name of 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine (CID 83066852) is 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine.
What is the SMILES notation for 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine?
The canonical SMILES for 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine is O=[N+]([O-])c1cccc2c(NCc3ccn[nH]3)ccnc12.
What is the InChIKey of 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine?
The InChIKey is LJIZUQVXNGNPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c19-18(20)12-3-1-2-10-11(5-6-14-13(10)12)15-8-9-4-7-16-17-9/h1-7H,8H2,(H,14,15)(H,16,17).
What are the key properties of 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine?
8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine has a molecular weight of 269.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine is sourced from PubChem (CID 83066852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).