1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one

C18H12F2N4OS — CID 136949922

IUPAC1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESNc1cc(F)c(-n2nc(-c3ccc(S)cc3)c3c(=O)[nH]ccc32)c(F)c1
InChIInChI=1S/C18H12F2N4OS/c19-12-7-10(21)8-13(20)17(12)24-14-5-6-22-18(25)15(14)16(23-24)9-1-3-11(26)4-2-9/h1-8,26H,21H2,(H,22,25)
InChIKeyDOGXBGNNRCFYFL-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.53
Rot. Bonds2

About 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one

1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 136949922) has the molecular formula C18H12F2N4OS and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID136949922
Molecular FormulaC18H12F2N4OS
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESNc1cc(F)c(-n2nc(-c3ccc(S)cc3)c3c(=O)[nH]ccc32)c(F)c1
InChIInChI=1S/C18H12F2N4OS/c19-12-7-10(21)8-13(20)17(12)24-14-5-6-22-18(25)15(14)16(23-24)9-1-3-11(26)4-2-9/h1-8,26H,21H2,(H,22,25)
InChIKeyDOGXBGNNRCFYFL-UHFFFAOYSA-N
XLogP3.53
TPSA76.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one (CID 136949922) is 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one is Nc1cc(F)c(-n2nc(-c3ccc(S)cc3)c3c(=O)[nH]ccc32)c(F)c1.
What is the InChIKey of 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is DOGXBGNNRCFYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS/c19-12-7-10(21)8-13(20)17(12)24-14-5-6-22-18(25)15(14)16(23-24)9-1-3-11(26)4-2-9/h1-8,26H,21H2,(H,22,25).
What are the key properties of 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one?
1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 370.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,6-difluorophenyl)-3-(4-sulfanylphenyl)-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 136949922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).