1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C14H8F3N3O2 — CID 131677169

IUPAC1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)12-9(13(21)22)7-19-20(12)11-5-1-4-10-8(11)3-2-6-18-10/h1-7H,(H,21,22)
InChIKeyRZJFCESYDDNADM-UHFFFAOYSA-N
MW307.23 g/mol
LogP3.14
Rot. Bonds2

About 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 131677169) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID131677169
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)12-9(13(21)22)7-19-20(12)11-5-1-4-10-8(11)3-2-6-18-10/h1-7H,(H,21,22)
InChIKeyRZJFCESYDDNADM-UHFFFAOYSA-N
XLogP3.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 131677169) is 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc3ncccc23)c1C(F)(F)F.
What is the InChIKey of 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RZJFCESYDDNADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-14(16,17)12-9(13(21)22)7-19-20(12)11-5-1-4-10-8(11)3-2-6-18-10/h1-7H,(H,21,22).
What are the key properties of 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 307.23 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 131677169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).