N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide

C18H14BrF3N6O — CID 151737718

IUPACN'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide
SMILESCC(C#N)(C/N=C(\N)c1ccc(OC(F)(F)F)cc1)n1cc2ncc(Br)cc2n1
InChIInChI=1S/C18H14BrF3N6O/c1-17(9-23,28-8-15-14(27-28)6-12(19)7-25-15)10-26-16(24)11-2-4-13(5-3-11)29-18(20,21)22/h2-8H,10H2,1H3,(H2,24,26)
InChIKeyRLWKXQDRLQMHJR-UHFFFAOYSA-N
MW467.25 g/mol
LogP3.74
Rot. Bonds5

About N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide

N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide (PubChem CID 151737718) has the molecular formula C18H14BrF3N6O and a molecular weight of 467.25 g/mol. Its IUPAC name is N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide
PubChem CID151737718
Molecular FormulaC18H14BrF3N6O
Molecular Weight467.25 g/mol
Exact Mass466.04
IUPAC NameN'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide
SMILESCC(C#N)(C/N=C(\N)c1ccc(OC(F)(F)F)cc1)n1cc2ncc(Br)cc2n1
InChIInChI=1S/C18H14BrF3N6O/c1-17(9-23,28-8-15-14(27-28)6-12(19)7-25-15)10-26-16(24)11-2-4-13(5-3-11)29-18(20,21)22/h2-8H,10H2,1H3,(H2,24,26)
InChIKeyRLWKXQDRLQMHJR-UHFFFAOYSA-N
XLogP3.74
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide?
The IUPAC name of N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide (CID 151737718) is N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide?
The canonical SMILES for N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide is CC(C#N)(C/N=C(\N)c1ccc(OC(F)(F)F)cc1)n1cc2ncc(Br)cc2n1.
What is the InChIKey of N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide?
The InChIKey is RLWKXQDRLQMHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N6O/c1-17(9-23,28-8-15-14(27-28)6-12(19)7-25-15)10-26-16(24)11-2-4-13(5-3-11)29-18(20,21)22/h2-8H,10H2,1H3,(H2,24,26).
What are the key properties of N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide?
N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide has a molecular weight of 467.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropyl]-4-(trifluoromethoxy)benzenecarboximidamide is sourced from PubChem (CID 151737718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).