[2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene

C17H5ClF13N5 — CID 123145755

IUPAC[2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene
SMILES[H]/N=N/c1c2c(C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)nc2nn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H5ClF13N5/c18-7-3-5(14(21,22)23)1-2-8(7)36-12(34-32)10-6(15(24,25)26)4-9(33-11(10)35-36)13(19,20)16(27,28)17(29,30)31/h1-4,32H/b34-32+
InChIKeyKCCSHDOHYQTVFU-NWBJSICCSA-N
MW561.69 g/mol
LogP8.06
Rot. Bonds4

About [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene

[2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene (PubChem CID 123145755) has the molecular formula C17H5ClF13N5 and a molecular weight of 561.69 g/mol. Its IUPAC name is [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene.

Molecular Properties

Compound Name[2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene
PubChem CID123145755
Molecular FormulaC17H5ClF13N5
Molecular Weight561.69 g/mol
Exact Mass561.00
IUPAC Name[2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene
SMILES[H]/N=N/c1c2c(C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)nc2nn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H5ClF13N5/c18-7-3-5(14(21,22)23)1-2-8(7)36-12(34-32)10-6(15(24,25)26)4-9(33-11(10)35-36)13(19,20)16(27,28)17(29,30)31/h1-4,32H/b34-32+
InChIKeyKCCSHDOHYQTVFU-NWBJSICCSA-N
XLogP8.06
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene?
The IUPAC name of [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene (CID 123145755) is [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene.
What is the SMILES notation for [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene?
The canonical SMILES for [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene is [H]/N=N/c1c2c(C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)nc2nn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene?
The InChIKey is KCCSHDOHYQTVFU-NWBJSICCSA-N. The full InChI is InChI=1S/C17H5ClF13N5/c18-7-3-5(14(21,22)23)1-2-8(7)36-12(34-32)10-6(15(24,25)26)4-9(33-11(10)35-36)13(19,20)16(27,28)17(29,30)31/h1-4,32H/b34-32+.
What are the key properties of [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene?
[2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene has a molecular weight of 561.69 g/mol, XLogP of 8.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-4-(trifluoromethyl)phenyl]-6-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-yl]diazene is sourced from PubChem (CID 123145755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).