3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine

C16H8Cl2FN3S — CID 90226346

IUPAC3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cc(Cl)ccc1-c1[nH]nc2nccc(-c3ccc(Cl)s3)c12
InChIInChI=1S/C16H8Cl2FN3S/c17-8-1-2-9(11(19)7-8)15-14-10(12-3-4-13(18)23-12)5-6-20-16(14)22-21-15/h1-7H,(H,20,21,22)
InChIKeySREJXZCKGVVWDO-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.80
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine

3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 90226346) has the molecular formula C16H8Cl2FN3S and a molecular weight of 364.23 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID90226346
Molecular FormulaC16H8Cl2FN3S
Molecular Weight364.23 g/mol
Exact Mass362.98
IUPAC Name3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESFc1cc(Cl)ccc1-c1[nH]nc2nccc(-c3ccc(Cl)s3)c12
InChIInChI=1S/C16H8Cl2FN3S/c17-8-1-2-9(11(19)7-8)15-14-10(12-3-4-13(18)23-12)5-6-20-16(14)22-21-15/h1-7H,(H,20,21,22)
InChIKeySREJXZCKGVVWDO-UHFFFAOYSA-N
XLogP5.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine (CID 90226346) is 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine is Fc1cc(Cl)ccc1-c1[nH]nc2nccc(-c3ccc(Cl)s3)c12.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is SREJXZCKGVVWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2FN3S/c17-8-1-2-9(11(19)7-8)15-14-10(12-3-4-13(18)23-12)5-6-20-16(14)22-21-15/h1-7H,(H,20,21,22).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine?
3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 364.23 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 90226346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).