2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid

C13H17F2N3O4 — CID 155359517

IUPAC2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)C(=O)O)c2C1
InChIInChI=1S/C13H17F2N3O4/c1-12(2,3)22-11(21)18-5-4-8-7(6-18)9(17-16-8)13(14,15)10(19)20/h4-6H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyJMQIZMKYASTOLQ-UHFFFAOYSA-N
MW317.29 g/mol
LogP1.88
Rot. Bonds2

About 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid

2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid (PubChem CID 155359517) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
PubChem CID155359517
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Name2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)C(=O)O)c2C1
InChIInChI=1S/C13H17F2N3O4/c1-12(2,3)22-11(21)18-5-4-8-7(6-18)9(17-16-8)13(14,15)10(19)20/h4-6H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyJMQIZMKYASTOLQ-UHFFFAOYSA-N
XLogP1.88
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid (CID 155359517) is 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)C(=O)O)c2C1.
What is the InChIKey of 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
The InChIKey is JMQIZMKYASTOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-12(2,3)22-11(21)18-5-4-8-7(6-18)9(17-16-8)13(14,15)10(19)20/h4-6H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid has a molecular weight of 317.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 155359517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).