1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C22H19ClF3N7O — CID 135882254

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19ClF3N7O/c23-17-4-3-14(12-16(17)22(24,25)26)31-8-10-32(11-9-31)18(34)13-33-21-15(2-1-5-29-21)19(30-33)20-27-6-7-28-20/h1-7,12H,8-11,13H2,(H,27,28)
InChIKeyNBQAALDJXSWCPK-UHFFFAOYSA-N
MW489.89 g/mol
LogP3.84
Rot. Bonds4

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 135882254) has the molecular formula C22H19ClF3N7O and a molecular weight of 489.89 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID135882254
Molecular FormulaC22H19ClF3N7O
Molecular Weight489.89 g/mol
Exact Mass489.13
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19ClF3N7O/c23-17-4-3-14(12-16(17)22(24,25)26)31-8-10-32(11-9-31)18(34)13-33-21-15(2-1-5-29-21)19(30-33)20-27-6-7-28-20/h1-7,12H,8-11,13H2,(H,27,28)
InChIKeyNBQAALDJXSWCPK-UHFFFAOYSA-N
XLogP3.84
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 135882254) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is O=C(Cn1nc(-c2ncc[nH]2)c2cccnc21)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is NBQAALDJXSWCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N7O/c23-17-4-3-14(12-16(17)22(24,25)26)31-8-10-32(11-9-31)18(34)13-33-21-15(2-1-5-29-21)19(30-33)20-27-6-7-28-20/h1-7,12H,8-11,13H2,(H,27,28).
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 489.89 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 135882254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).