3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid

C9H5F3N4O2 — CID 59579821

IUPAC3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncc(F)cn2)nc1C(F)F
InChIInChI=1S/C9H5F3N4O2/c10-4-1-13-9(14-2-4)16-3-5(8(17)18)6(15-16)7(11)12/h1-3,7H,(H,17,18)
InChIKeyRVFPKQBYIHQLTL-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.44
Rot. Bonds3

About 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid

3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 59579821) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid
PubChem CID59579821
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncc(F)cn2)nc1C(F)F
InChIInChI=1S/C9H5F3N4O2/c10-4-1-13-9(14-2-4)16-3-5(8(17)18)6(15-16)7(11)12/h1-3,7H,(H,17,18)
InChIKeyRVFPKQBYIHQLTL-UHFFFAOYSA-N
XLogP1.44
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid (CID 59579821) is 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ncc(F)cn2)nc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is RVFPKQBYIHQLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-4-1-13-9(14-2-4)16-3-5(8(17)18)6(15-16)7(11)12/h1-3,7H,(H,17,18).
What are the key properties of 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid?
3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 258.16 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59579821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).