5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid

C15H11F2N3O2 — CID 135132296

IUPAC5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
SMILESCC(F)(F)c1c(C(=O)O)cnn1-c1cccc2ncccc12
InChIInChI=1S/C15H11F2N3O2/c1-15(16,17)13-10(14(21)22)8-19-20(13)12-6-2-5-11-9(12)4-3-7-18-11/h2-8H,1H3,(H,21,22)
InChIKeyBYRSUQYDPLXAQV-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.23
Rot. Bonds3

About 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid

5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid (PubChem CID 135132296) has the molecular formula C15H11F2N3O2 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
PubChem CID135132296
Molecular FormulaC15H11F2N3O2
Molecular Weight303.27 g/mol
Exact Mass303.08
IUPAC Name5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
SMILESCC(F)(F)c1c(C(=O)O)cnn1-c1cccc2ncccc12
InChIInChI=1S/C15H11F2N3O2/c1-15(16,17)13-10(14(21)22)8-19-20(13)12-6-2-5-11-9(12)4-3-7-18-11/h2-8H,1H3,(H,21,22)
InChIKeyBYRSUQYDPLXAQV-UHFFFAOYSA-N
XLogP3.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid (CID 135132296) is 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid is CC(F)(F)c1c(C(=O)O)cnn1-c1cccc2ncccc12.
What is the InChIKey of 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid?
The InChIKey is BYRSUQYDPLXAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O2/c1-15(16,17)13-10(14(21)22)8-19-20(13)12-6-2-5-11-9(12)4-3-7-18-11/h2-8H,1H3,(H,21,22).
What are the key properties of 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid?
5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135132296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).