2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one

C19H11FN4OS — CID 17148070

IUPAC2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=c1c2c(-c3ccc(F)cc3)ccnc2[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C19H11FN4OS/c20-12-7-5-11(6-8-12)13-9-10-21-17-16(13)18(25)24(23-17)19-22-14-3-1-2-4-15(14)26-19/h1-10H,(H,21,23)
InChIKeyNTPQWXHQGQPJBK-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.13
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one

2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 17148070) has the molecular formula C19H11FN4OS and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID17148070
Molecular FormulaC19H11FN4OS
Molecular Weight362.39 g/mol
Exact Mass362.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=c1c2c(-c3ccc(F)cc3)ccnc2[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C19H11FN4OS/c20-12-7-5-11(6-8-12)13-9-10-21-17-16(13)18(25)24(23-17)19-22-14-3-1-2-4-15(14)26-19/h1-10H,(H,21,23)
InChIKeyNTPQWXHQGQPJBK-UHFFFAOYSA-N
XLogP4.13
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 17148070) is 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one is O=c1c2c(-c3ccc(F)cc3)ccnc2[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is NTPQWXHQGQPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4OS/c20-12-7-5-11(6-8-12)13-9-10-21-17-16(13)18(25)24(23-17)19-22-14-3-1-2-4-15(14)26-19/h1-10H,(H,21,23).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one?
2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 362.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 17148070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).