3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C16H10F3N3O2 — CID 69063098

IUPAC3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2C(F)(F)F)nc1-c1ccncc1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-3-1-2-4-13(12)22-9-11(15(23)24)14(21-22)10-5-7-20-8-6-10/h1-9H,(H,23,24)
InChIKeyMDSGRHYPNOVAFW-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.65
Rot. Bonds3

About 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 69063098) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID69063098
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2C(F)(F)F)nc1-c1ccncc1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-3-1-2-4-13(12)22-9-11(15(23)24)14(21-22)10-5-7-20-8-6-10/h1-9H,(H,23,24)
InChIKeyMDSGRHYPNOVAFW-UHFFFAOYSA-N
XLogP3.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 69063098) is 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2C(F)(F)F)nc1-c1ccncc1.
What is the InChIKey of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is MDSGRHYPNOVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)12-3-1-2-4-13(12)22-9-11(15(23)24)14(21-22)10-5-7-20-8-6-10/h1-9H,(H,23,24).
What are the key properties of 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 333.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69063098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).