N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine

C21H20N6O2 — CID 133436778

IUPACN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCc1cc(NCc2ccc(-n3nc(C)cc3C)nc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H20N6O2/c1-13-10-18(17-5-4-6-19(27(28)29)21(17)24-13)22-11-16-7-8-20(23-12-16)26-15(3)9-14(2)25-26/h4-10,12H,11H2,1-3H3,(H,22,24)
InChIKeyLUTCNTBMKBUULL-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.26
Rot. Bonds5

About N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine (PubChem CID 133436778) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine
PubChem CID133436778
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCc1cc(NCc2ccc(-n3nc(C)cc3C)nc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H20N6O2/c1-13-10-18(17-5-4-6-19(27(28)29)21(17)24-13)22-11-16-7-8-20(23-12-16)26-15(3)9-14(2)25-26/h4-10,12H,11H2,1-3H3,(H,22,24)
InChIKeyLUTCNTBMKBUULL-UHFFFAOYSA-N
XLogP4.26
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine?
The IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine (CID 133436778) is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine.
What is the SMILES notation for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine?
The canonical SMILES for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine is Cc1cc(NCc2ccc(-n3nc(C)cc3C)nc2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine?
The InChIKey is LUTCNTBMKBUULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13-10-18(17-5-4-6-19(27(28)29)21(17)24-13)22-11-16-7-8-20(23-12-16)26-15(3)9-14(2)25-26/h4-10,12H,11H2,1-3H3,(H,22,24).
What are the key properties of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine?
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine has a molecular weight of 388.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine is sourced from PubChem (CID 133436778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).