[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea

C10H11F3N6O — CID 162589917

IUPAC[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILESCc1nn(C)c2nc(NNC(N)=O)cc(C(F)(F)F)c12
InChIInChI=1S/C10H11F3N6O/c1-4-7-5(10(11,12)13)3-6(16-17-9(14)20)15-8(7)19(2)18-4/h3H,1-2H3,(H,15,16)(H3,14,17,20)
InChIKeyVVYIYQUSNJJXTH-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.29
Rot. Bonds2

About [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea

[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea (PubChem CID 162589917) has the molecular formula C10H11F3N6O and a molecular weight of 288.23 g/mol. Its IUPAC name is [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea.

Molecular Properties

Compound Name[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea
PubChem CID162589917
Molecular FormulaC10H11F3N6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILESCc1nn(C)c2nc(NNC(N)=O)cc(C(F)(F)F)c12
InChIInChI=1S/C10H11F3N6O/c1-4-7-5(10(11,12)13)3-6(16-17-9(14)20)15-8(7)19(2)18-4/h3H,1-2H3,(H,15,16)(H3,14,17,20)
InChIKeyVVYIYQUSNJJXTH-UHFFFAOYSA-N
XLogP1.29
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea?
The IUPAC name of [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea (CID 162589917) is [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea.
What is the SMILES notation for [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea?
The canonical SMILES for [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea is Cc1nn(C)c2nc(NNC(N)=O)cc(C(F)(F)F)c12.
What is the InChIKey of [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea?
The InChIKey is VVYIYQUSNJJXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6O/c1-4-7-5(10(11,12)13)3-6(16-17-9(14)20)15-8(7)19(2)18-4/h3H,1-2H3,(H,15,16)(H3,14,17,20).
What are the key properties of [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea?
[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea has a molecular weight of 288.23 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]urea is sourced from PubChem (CID 162589917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).