1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid

C16H8ClF3N4O3 — CID 66587592

IUPAC1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid
SMILESO=C(c1ccc(C(F)(F)F)nc1)c1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C16H8ClF3N4O3/c17-9-2-1-5-21-14(9)24-11(15(26)27)6-10(23-24)13(25)8-3-4-12(22-7-8)16(18,19)20/h1-7H,(H,26,27)
InChIKeyDUTZOCQVJFYZHS-UHFFFAOYSA-N
MW396.71 g/mol
LogP3.26
Rot. Bonds4

About 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid (PubChem CID 66587592) has the molecular formula C16H8ClF3N4O3 and a molecular weight of 396.71 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid
PubChem CID66587592
Molecular FormulaC16H8ClF3N4O3
Molecular Weight396.71 g/mol
Exact Mass396.02
IUPAC Name1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid
SMILESO=C(c1ccc(C(F)(F)F)nc1)c1cc(C(=O)O)n(-c2ncccc2Cl)n1
InChIInChI=1S/C16H8ClF3N4O3/c17-9-2-1-5-21-14(9)24-11(15(26)27)6-10(23-24)13(25)8-3-4-12(22-7-8)16(18,19)20/h1-7H,(H,26,27)
InChIKeyDUTZOCQVJFYZHS-UHFFFAOYSA-N
XLogP3.26
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid (CID 66587592) is 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid is O=C(c1ccc(C(F)(F)F)nc1)c1cc(C(=O)O)n(-c2ncccc2Cl)n1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid?
The InChIKey is DUTZOCQVJFYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N4O3/c17-9-2-1-5-21-14(9)24-11(15(26)27)6-10(23-24)13(25)8-3-4-12(22-7-8)16(18,19)20/h1-7H,(H,26,27).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid has a molecular weight of 396.71 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 66587592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).