N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C22H20N6O3 — CID 133436851

IUPACN-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCc1cc(NCc2cccc(NC(=O)Cn3cccn3)c2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H20N6O3/c1-15-11-19(18-7-3-8-20(28(30)31)22(18)25-15)23-13-16-5-2-6-17(12-16)26-21(29)14-27-10-4-9-24-27/h2-12H,13-14H2,1H3,(H,23,25)(H,26,29)
InChIKeyUAAPWVDXMBEXNJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.90
Rot. Bonds7

About N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 133436851) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID133436851
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCc1cc(NCc2cccc(NC(=O)Cn3cccn3)c2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H20N6O3/c1-15-11-19(18-7-3-8-20(28(30)31)22(18)25-15)23-13-16-5-2-6-17(12-16)26-21(29)14-27-10-4-9-24-27/h2-12H,13-14H2,1H3,(H,23,25)(H,26,29)
InChIKeyUAAPWVDXMBEXNJ-UHFFFAOYSA-N
XLogP3.90
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
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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Related Compounds

2-methyl-3-nitro-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]benzamide
CID 55953520
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
2-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-8-nitroquinolin-4-amine
CID 133436733
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133436664
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
3,3-diphenyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]propanamide
CID 52719151
5-methyl-1-(3-nitrophenyl)-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]triazole-4-carboxamide
CID 55953271
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 133436851) is N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is Cc1cc(NCc2cccc(NC(=O)Cn3cccn3)c2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is UAAPWVDXMBEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-15-11-19(18-7-3-8-20(28(30)31)22(18)25-15)23-13-16-5-2-6-17(12-16)26-21(29)14-27-10-4-9-24-27/h2-12H,13-14H2,1H3,(H,23,25)(H,26,29).
What are the key properties of N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 416.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 133436851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).