1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C15H16F2N4O2 — CID 134137178

IUPAC1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(Nc3cccc(OC(F)F)c3)c2C1
InChIInChI=1S/C15H16F2N4O2/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)18-10-3-2-4-11(7-10)23-15(16)17/h2-4,7,15H,5-6,8H2,1H3,(H2,18,19,20)
InChIKeyLGSNHFDNKYQHEI-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.66
Rot. Bonds4

About 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 134137178) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID134137178
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(Nc3cccc(OC(F)F)c3)c2C1
InChIInChI=1S/C15H16F2N4O2/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)18-10-3-2-4-11(7-10)23-15(16)17/h2-4,7,15H,5-6,8H2,1H3,(H2,18,19,20)
InChIKeyLGSNHFDNKYQHEI-UHFFFAOYSA-N
XLogP2.66
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 134137178) is 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(Nc3cccc(OC(F)F)c3)c2C1.
What is the InChIKey of 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is LGSNHFDNKYQHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)18-10-3-2-4-11(7-10)23-15(16)17/h2-4,7,15H,5-6,8H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 322.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(difluoromethoxy)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 134137178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).