3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

C14H14F2N6O2 — CID 25252404

IUPAC3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCc1nn(C)cc1-c1cc(C(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C14H14F2N6O2/c1-7-8(6-21(2)19-7)9-5-10(13(15)16)22-14(17-9)18-11(20-22)3-4-12(23)24/h5-6,13H,3-4H2,1-2H3,(H,23,24)
InChIKeyBLTYPZBWRCVWIY-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.79
Rot. Bonds5

About 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (PubChem CID 25252404) has the molecular formula C14H14F2N6O2 and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
PubChem CID25252404
Molecular FormulaC14H14F2N6O2
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
SMILESCc1nn(C)cc1-c1cc(C(F)F)n2nc(CCC(=O)O)nc2n1
InChIInChI=1S/C14H14F2N6O2/c1-7-8(6-21(2)19-7)9-5-10(13(15)16)22-14(17-9)18-11(20-22)3-4-12(23)24/h5-6,13H,3-4H2,1-2H3,(H,23,24)
InChIKeyBLTYPZBWRCVWIY-UHFFFAOYSA-N
XLogP1.79
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CID 25252404) is 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is Cc1nn(C)cc1-c1cc(C(F)F)n2nc(CCC(=O)O)nc2n1.
What is the InChIKey of 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
The InChIKey is BLTYPZBWRCVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N6O2/c1-7-8(6-21(2)19-7)9-5-10(13(15)16)22-14(17-9)18-11(20-22)3-4-12(23)24/h5-6,13H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid?
3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid has a molecular weight of 336.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-5-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 25252404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).