5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C13H13F3N4O2 — CID 135186079

IUPAC5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2ccc(N3CCCC[C@H]3C(F)(F)F)nc12
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-3-1-2-5-19(9)10-4-6-20-11(18-10)8(7-17-20)12(21)22/h4,6-7,9H,1-3,5H2,(H,21,22)/t9-/m0/s1
InChIKeyBDDFHMPEJHLAPG-VIFPVBQESA-N
MW314.27 g/mol
LogP2.35
Rot. Bonds2

About 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 135186079) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID135186079
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2ccc(N3CCCC[C@H]3C(F)(F)F)nc12
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-3-1-2-5-19(9)10-4-6-20-11(18-10)8(7-17-20)12(21)22/h4,6-7,9H,1-3,5H2,(H,21,22)/t9-/m0/s1
InChIKeyBDDFHMPEJHLAPG-VIFPVBQESA-N
XLogP2.35
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 135186079) is 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2ccc(N3CCCC[C@H]3C(F)(F)F)nc12.
What is the InChIKey of 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is BDDFHMPEJHLAPG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)9-3-1-2-5-19(9)10-4-6-20-11(18-10)8(7-17-20)12(21)22/h4,6-7,9H,1-3,5H2,(H,21,22)/t9-/m0/s1.
What are the key properties of 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 314.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 135186079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).