2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine

C16H17N5O2 — CID 133437241

IUPAC2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
SMILESCc1cnn(CCNc2cc(C)nc3c([N+](=O)[O-])cccc23)c1
InChIInChI=1S/C16H17N5O2/c1-11-9-18-20(10-11)7-6-17-14-8-12(2)19-16-13(14)4-3-5-15(16)21(22)23/h3-5,8-10H,6-7H2,1-2H3,(H,17,19)
InChIKeyQNAUIJVWDWNRAS-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.07
Rot. Bonds5

About 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine

2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine (PubChem CID 133437241) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
PubChem CID133437241
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
SMILESCc1cnn(CCNc2cc(C)nc3c([N+](=O)[O-])cccc23)c1
InChIInChI=1S/C16H17N5O2/c1-11-9-18-20(10-11)7-6-17-14-8-12(2)19-16-13(14)4-3-5-15(16)21(22)23/h3-5,8-10H,6-7H2,1-2H3,(H,17,19)
InChIKeyQNAUIJVWDWNRAS-UHFFFAOYSA-N
XLogP3.07
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.07
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

2-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-8-nitroquinolin-4-amine
CID 133436733
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-8-nitroquinolin-4-amine
CID 133436471
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942
4-(2-methyl-8-nitroquinolin-4-yl)-2-[(4-methylpyrazol-1-yl)methyl]morpholine
CID 133437248
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
6-[2-(4-methylpyrazol-1-yl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578011
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604
2-methyl-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-8-nitroquinolin-4-amine
CID 133480727

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine?
The IUPAC name of 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine (CID 133437241) is 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine.
What is the SMILES notation for 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine?
The canonical SMILES for 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine is Cc1cnn(CCNc2cc(C)nc3c([N+](=O)[O-])cccc23)c1.
What is the InChIKey of 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine?
The InChIKey is QNAUIJVWDWNRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-11-9-18-20(10-11)7-6-17-14-8-12(2)19-16-13(14)4-3-5-15(16)21(22)23/h3-5,8-10H,6-7H2,1-2H3,(H,17,19).
What are the key properties of 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine?
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine has a molecular weight of 311.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine is sourced from PubChem (CID 133437241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).