1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol

C21H13ClF3N5O — CID 24958727

IUPAC1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
SMILESOC(c1cnc2c(cnn2-c2ccccc2)c1Cl)(c1c[nH]c2ncccc12)C(F)(F)F
InChIInChI=1S/C21H13ClF3N5O/c22-17-14-9-29-30(12-5-2-1-3-6-12)19(14)28-11-16(17)20(31,21(23,24)25)15-10-27-18-13(15)7-4-8-26-18/h1-11,31H,(H,26,27)
InChIKeyVZJXMFTXSWWKIE-UHFFFAOYSA-N
MW443.82 g/mol
LogP4.75
Rot. Bonds3

About 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol

1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol (PubChem CID 24958727) has the molecular formula C21H13ClF3N5O and a molecular weight of 443.82 g/mol. Its IUPAC name is 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
PubChem CID24958727
Molecular FormulaC21H13ClF3N5O
Molecular Weight443.82 g/mol
Exact Mass443.08
IUPAC Name1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol
SMILESOC(c1cnc2c(cnn2-c2ccccc2)c1Cl)(c1c[nH]c2ncccc12)C(F)(F)F
InChIInChI=1S/C21H13ClF3N5O/c22-17-14-9-29-30(12-5-2-1-3-6-12)19(14)28-11-16(17)20(31,21(23,24)25)15-10-27-18-13(15)7-4-8-26-18/h1-11,31H,(H,26,27)
InChIKeyVZJXMFTXSWWKIE-UHFFFAOYSA-N
XLogP4.75
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.82
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The IUPAC name of 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol (CID 24958727) is 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol.
What is the SMILES notation for 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The canonical SMILES for 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol is OC(c1cnc2c(cnn2-c2ccccc2)c1Cl)(c1c[nH]c2ncccc12)C(F)(F)F.
What is the InChIKey of 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
The InChIKey is VZJXMFTXSWWKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O/c22-17-14-9-29-30(12-5-2-1-3-6-12)19(14)28-11-16(17)20(31,21(23,24)25)15-10-27-18-13(15)7-4-8-26-18/h1-11,31H,(H,26,27).
What are the key properties of 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol?
1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol has a molecular weight of 443.82 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,2,2-trifluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanol is sourced from PubChem (CID 24958727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).