1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C9H5F3N4O2 — CID 58374075

IUPAC1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)6-5(7(17)18)4-15-16(6)8-13-2-1-3-14-8/h1-4H,(H,17,18)
InChIKeyXADAENDTTGKWRO-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.38
Rot. Bonds2

About 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 58374075) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID58374075
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)6-5(7(17)18)4-15-16(6)8-13-2-1-3-14-8/h1-4H,(H,17,18)
InChIKeyXADAENDTTGKWRO-UHFFFAOYSA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 58374075) is 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ncccn2)c1C(F)(F)F.
What is the InChIKey of 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is XADAENDTTGKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-9(11,12)6-5(7(17)18)4-15-16(6)8-13-2-1-3-14-8/h1-4H,(H,17,18).
What are the key properties of 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 258.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 58374075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).