2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid

C13H14F3N3O2 — CID 25247865

IUPAC2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c2nc(C(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C13H14F3N3O2/c1-6(2)9-4-8(13(14,15)16)11-7(3)18-19(5-10(20)21)12(11)17-9/h4,6H,5H2,1-3H3,(H,20,21)
InChIKeyDUGSYJKDSBGXIT-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.97
Rot. Bonds3

About 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid

2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid (PubChem CID 25247865) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
PubChem CID25247865
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c2nc(C(C)C)cc(C(F)(F)F)c12
InChIInChI=1S/C13H14F3N3O2/c1-6(2)9-4-8(13(14,15)16)11-7(3)18-19(5-10(20)21)12(11)17-9/h4,6H,5H2,1-3H3,(H,20,21)
InChIKeyDUGSYJKDSBGXIT-UHFFFAOYSA-N
XLogP2.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid (CID 25247865) is 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid is Cc1nn(CC(=O)O)c2nc(C(C)C)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
The InChIKey is DUGSYJKDSBGXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-6(2)9-4-8(13(14,15)16)11-7(3)18-19(5-10(20)21)12(11)17-9/h4,6H,5H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid?
2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid has a molecular weight of 301.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 25247865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).