1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile

C15H5Cl2F5N4O — CID 172578795

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2[nH]c(=O)cc(C(F)F)c12
InChIInChI=1S/C15H5Cl2F5N4O/c16-7-1-5(15(20,21)22)2-8(17)12(7)26-14-11(9(4-23)25-26)6(13(18)19)3-10(27)24-14/h1-3,13H,(H,24,27)
InChIKeyWAVHPHFZDLNCRF-UHFFFAOYSA-N
MW423.13 g/mol
LogP4.85
Rot. Bonds2

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile (PubChem CID 172578795) has the molecular formula C15H5Cl2F5N4O and a molecular weight of 423.13 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile
PubChem CID172578795
Molecular FormulaC15H5Cl2F5N4O
Molecular Weight423.13 g/mol
Exact Mass421.98
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2[nH]c(=O)cc(C(F)F)c12
InChIInChI=1S/C15H5Cl2F5N4O/c16-7-1-5(15(20,21)22)2-8(17)12(7)26-14-11(9(4-23)25-26)6(13(18)19)3-10(27)24-14/h1-3,13H,(H,24,27)
InChIKeyWAVHPHFZDLNCRF-UHFFFAOYSA-N
XLogP4.85
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile (CID 172578795) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2[nH]c(=O)cc(C(F)F)c12.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile?
The InChIKey is WAVHPHFZDLNCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl2F5N4O/c16-7-1-5(15(20,21)22)2-8(17)12(7)26-14-11(9(4-23)25-26)6(13(18)19)3-10(27)24-14/h1-3,13H,(H,24,27).
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile has a molecular weight of 423.13 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 172578795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).