5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine

C19H15N5O2 — CID 133277853

IUPAC5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccn(-c3ccccc3)n2)c2ncccc12
InChIInChI=1S/C19H15N5O2/c25-24(26)18-9-8-17(19-16(18)7-4-11-20-19)21-13-14-10-12-23(22-14)15-5-2-1-3-6-15/h1-12,21H,13H2
InChIKeyYSMFSZKHSYBBBM-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.94
Rot. Bonds5

About 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine

5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine (PubChem CID 133277853) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine.

Molecular Properties

Compound Name5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine
PubChem CID133277853
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccn(-c3ccccc3)n2)c2ncccc12
InChIInChI=1S/C19H15N5O2/c25-24(26)18-9-8-17(19-16(18)7-4-11-20-19)21-13-14-10-12-23(22-14)15-5-2-1-3-6-15/h1-12,21H,13H2
InChIKeyYSMFSZKHSYBBBM-UHFFFAOYSA-N
XLogP3.94
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.94
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

N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
5-nitro-N-(thiophen-3-ylmethyl)quinolin-8-amine
CID 60964909
5-nitro-N-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)quinolin-8-amine
CID 133439900
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-ethoxy-2-methylpropyl)-5-nitroquinolin-8-amine
CID 114942850
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
2-[(5-nitroquinolin-8-yl)amino]-N-pyridin-2-ylacetamide
CID 133443534
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
N'-cyclopropyl-N'-ethyl-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine
CID 133354869

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine?
The IUPAC name of 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine (CID 133277853) is 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine.
What is the SMILES notation for 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine?
The canonical SMILES for 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine is O=[N+]([O-])c1ccc(NCc2ccn(-c3ccccc3)n2)c2ncccc12.
What is the InChIKey of 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine?
The InChIKey is YSMFSZKHSYBBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c25-24(26)18-9-8-17(19-16(18)7-4-11-20-19)21-13-14-10-12-23(22-14)15-5-2-1-3-6-15/h1-12,21H,13H2.
What are the key properties of 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine?
5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine has a molecular weight of 345.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(1-phenylpyrazol-3-yl)methyl]quinolin-8-amine is sourced from PubChem (CID 133277853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).