2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid

C16H16N4O2 — CID 50806130

IUPAC2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid
SMILESCN(CCc1cn[nH]c1)c1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C16H16N4O2/c1-20(7-6-11-9-17-18-10-11)15-8-13(16(21)22)12-4-2-3-5-14(12)19-15/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,21,22)
InChIKeyWGCNZKQJQBPIBS-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.34
Rot. Bonds5

About 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid

2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid (PubChem CID 50806130) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid
PubChem CID50806130
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid
SMILESCN(CCc1cn[nH]c1)c1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C16H16N4O2/c1-20(7-6-11-9-17-18-10-11)15-8-13(16(21)22)12-4-2-3-5-14(12)19-15/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,21,22)
InChIKeyWGCNZKQJQBPIBS-UHFFFAOYSA-N
XLogP2.34
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid (CID 50806130) is 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid is CN(CCc1cn[nH]c1)c1cc(C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid?
The InChIKey is WGCNZKQJQBPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-20(7-6-11-9-17-18-10-11)15-8-13(16(21)22)12-4-2-3-5-14(12)19-15/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid?
2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]quinoline-4-carboxylic acid is sourced from PubChem (CID 50806130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).