N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide

C11H9F3N4O — CID 145222344

IUPACN-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc2n[nH]c(C(F)(F)F)c2c1
InChIInChI=1S/C11H9F3N4O/c1-2-8(19)15-4-6-3-7-9(11(12,13)14)17-18-10(7)16-5-6/h2-3,5H,1,4H2,(H,15,19)(H,16,17,18)
InChIKeyHUVYITAJAKRPPA-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.78
Rot. Bonds3

About N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide

N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide (PubChem CID 145222344) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide
PubChem CID145222344
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC NameN-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc2n[nH]c(C(F)(F)F)c2c1
InChIInChI=1S/C11H9F3N4O/c1-2-8(19)15-4-6-3-7-9(11(12,13)14)17-18-10(7)16-5-6/h2-3,5H,1,4H2,(H,15,19)(H,16,17,18)
InChIKeyHUVYITAJAKRPPA-UHFFFAOYSA-N
XLogP1.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide (CID 145222344) is N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cnc2n[nH]c(C(F)(F)F)c2c1.
What is the InChIKey of N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide?
The InChIKey is HUVYITAJAKRPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-2-8(19)15-4-6-3-7-9(11(12,13)14)17-18-10(7)16-5-6/h2-3,5H,1,4H2,(H,15,19)(H,16,17,18).
What are the key properties of N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide?
N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide has a molecular weight of 270.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 145222344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).