3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid

C18H17F3N4O2 — CID 141344840

IUPAC3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c1-9(2)25(3)14-7-11-6-10(17(26)27)4-5-13(11)23-15(14)12-8-22-24-16(12)18(19,20)21/h4-9H,1-3H3,(H,22,24)(H,26,27)
InChIKeySOGPWBOZRFTOJX-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.19
Rot. Bonds4

About 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid (PubChem CID 141344840) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid
PubChem CID141344840
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C18H17F3N4O2/c1-9(2)25(3)14-7-11-6-10(17(26)27)4-5-13(11)23-15(14)12-8-22-24-16(12)18(19,20)21/h4-9H,1-3H3,(H,22,24)(H,26,27)
InChIKeySOGPWBOZRFTOJX-UHFFFAOYSA-N
XLogP4.19
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid (CID 141344840) is 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid is CC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid?
The InChIKey is SOGPWBOZRFTOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-9(2)25(3)14-7-11-6-10(17(26)27)4-5-13(11)23-15(14)12-8-22-24-16(12)18(19,20)21/h4-9H,1-3H3,(H,22,24)(H,26,27).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid has a molecular weight of 378.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 141344840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).