5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C13H14F3N5O2 — CID 3419294

IUPAC5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1nn(C)cc1C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1
InChIInChI=1S/C13H14F3N5O2/c1-6-7(5-20(2)18-6)8-3-10(13(14,15)16)21-11(17-8)4-9(19-21)12(22)23/h4-5,8,10,17H,3H2,1-2H3,(H,22,23)
InChIKeyGYUJVZMKFLVFAV-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.28
Rot. Bonds2

About 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 3419294) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID3419294
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCc1nn(C)cc1C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1
InChIInChI=1S/C13H14F3N5O2/c1-6-7(5-20(2)18-6)8-3-10(13(14,15)16)21-11(17-8)4-9(19-21)12(22)23/h4-5,8,10,17H,3H2,1-2H3,(H,22,23)
InChIKeyGYUJVZMKFLVFAV-UHFFFAOYSA-N
XLogP2.28
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 3419294) is 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is Cc1nn(C)cc1C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1.
What is the InChIKey of 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is GYUJVZMKFLVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-6-7(5-20(2)18-6)8-3-10(13(14,15)16)21-11(17-8)4-9(19-21)12(22)23/h4-5,8,10,17H,3H2,1-2H3,(H,22,23).
What are the key properties of 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 329.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 3419294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).