1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H14F2N4OS — CID 135893161

IUPAC1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(c1cc(F)cc(F)c1)CC(=O)N2
InChIInChI=1S/C20H14F2N4OS/c1-10-18-14(11-6-12(21)8-13(22)7-11)9-17(27)24-19(18)26(25-10)20-23-15-4-2-3-5-16(15)28-20/h2-8,14H,9H2,1H3,(H,24,27)
InChIKeyAUXNKEGWVPFHGD-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.54
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135893161) has the molecular formula C20H14F2N4OS and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135893161
Molecular FormulaC20H14F2N4OS
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3s2)c2c1C(c1cc(F)cc(F)c1)CC(=O)N2
InChIInChI=1S/C20H14F2N4OS/c1-10-18-14(11-6-12(21)8-13(22)7-11)9-17(27)24-19(18)26(25-10)20-23-15-4-2-3-5-16(15)28-20/h2-8,14H,9H2,1H3,(H,24,27)
InChIKeyAUXNKEGWVPFHGD-UHFFFAOYSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135893161) is 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3s2)c2c1C(c1cc(F)cc(F)c1)CC(=O)N2.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is AUXNKEGWVPFHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS/c1-10-18-14(11-6-12(21)8-13(22)7-11)9-17(27)24-19(18)26(25-10)20-23-15-4-2-3-5-16(15)28-20/h2-8,14H,9H2,1H3,(H,24,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 396.42 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(3,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135893161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).