2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid

C14H18F3N3O4 — CID 66873955

IUPAC2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC(=O)O)c2C1
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)19-5-4-8-9(6-19)20(7-10(21)22)18-11(8)14(15,16)17/h4-7H2,1-3H3,(H,21,22)
InChIKeyKBQVIYDKYGVQBJ-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.28
Rot. Bonds2

About 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid

2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid (PubChem CID 66873955) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid
PubChem CID66873955
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC(=O)O)c2C1
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)19-5-4-8-9(6-19)20(7-10(21)22)18-11(8)14(15,16)17/h4-7H2,1-3H3,(H,21,22)
InChIKeyKBQVIYDKYGVQBJ-UHFFFAOYSA-N
XLogP2.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid (CID 66873955) is 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC(=O)O)c2C1.
What is the InChIKey of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid?
The InChIKey is KBQVIYDKYGVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)19-5-4-8-9(6-19)20(7-10(21)22)18-11(8)14(15,16)17/h4-7H2,1-3H3,(H,21,22).
What are the key properties of 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid?
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid has a molecular weight of 349.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 66873955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).