4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid

C9H5F3N4O2 — CID 114213803

IUPAC4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)5-1-15-16(3-5)7-6(8(17)18)2-13-4-14-7/h1-4H,(H,17,18)
InChIKeyXNPBOMGOSBGNMJ-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.38
Rot. Bonds2

About 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid

4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 114213803) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid
PubChem CID114213803
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)5-1-15-16(3-5)7-6(8(17)18)2-13-4-14-7/h1-4H,(H,17,18)
InChIKeyXNPBOMGOSBGNMJ-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 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid (CID 114213803) is 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1-n1cc(C(F)(F)F)cn1.
What is the InChIKey of 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is XNPBOMGOSBGNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-9(11,12)5-1-15-16(3-5)7-6(8(17)18)2-13-4-14-7/h1-4H,(H,17,18).
What are the key properties of 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid?
4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-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 4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114213803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).