3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid

C16H9F3N4O2 — CID 134178579

IUPAC3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid
SMILESN#Cc1nn(Cc2ccc3ncc(C(F)(F)F)cc3c2)cc1C(=O)O
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)11-4-10-3-9(1-2-13(10)21-6-11)7-23-8-12(15(24)25)14(5-20)22-23/h1-4,6,8H,7H2,(H,24,25)
InChIKeyQPUWQELJPDMGFV-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.07
Rot. Bonds3

About 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid

3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 134178579) has the molecular formula C16H9F3N4O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID134178579
Molecular FormulaC16H9F3N4O2
Molecular Weight346.27 g/mol
Exact Mass346.07
IUPAC Name3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid
SMILESN#Cc1nn(Cc2ccc3ncc(C(F)(F)F)cc3c2)cc1C(=O)O
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)11-4-10-3-9(1-2-13(10)21-6-11)7-23-8-12(15(24)25)14(5-20)22-23/h1-4,6,8H,7H2,(H,24,25)
InChIKeyQPUWQELJPDMGFV-UHFFFAOYSA-N
XLogP3.07
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid (CID 134178579) is 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid is N#Cc1nn(Cc2ccc3ncc(C(F)(F)F)cc3c2)cc1C(=O)O.
What is the InChIKey of 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is QPUWQELJPDMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2/c17-16(18,19)11-4-10-3-9(1-2-13(10)21-6-11)7-23-8-12(15(24)25)14(5-20)22-23/h1-4,6,8H,7H2,(H,24,25).
What are the key properties of 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid?
3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 346.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 134178579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).