N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine

C15H18F3N5O2 — CID 173001681

IUPACN-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine
SMILESCCn1ncc2c(NC3CCOCC3)c(C=NO)c(C(F)(F)F)nc21
InChIInChI=1S/C15H18F3N5O2/c1-2-23-14-11(7-19-23)12(21-9-3-5-25-6-4-9)10(8-20-24)13(22-14)15(16,17)18/h7-9,24H,2-6H2,1H3,(H,21,22)
InChIKeyQLIRXOKMCIPFDZ-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.87
Rot. Bonds4

About N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine

N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine (PubChem CID 173001681) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine
PubChem CID173001681
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC NameN-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine
SMILESCCn1ncc2c(NC3CCOCC3)c(C=NO)c(C(F)(F)F)nc21
InChIInChI=1S/C15H18F3N5O2/c1-2-23-14-11(7-19-23)12(21-9-3-5-25-6-4-9)10(8-20-24)13(22-14)15(16,17)18/h7-9,24H,2-6H2,1H3,(H,21,22)
InChIKeyQLIRXOKMCIPFDZ-UHFFFAOYSA-N
XLogP2.87
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(cyclopropylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine
CID 86636867
[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 59683229
N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
CID 25066850
5-(chloromethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 67031384
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanamide
CID 67031365
[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]azanide;tungsten
CID 140522534
6-cyclopropyl-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 140522524
1-ethyl-5-methanimidoyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 163547550
1-ethyl-6-methyl-N'-(2-methylprop-2-enoyl)-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 89190843
N-benzyl-1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11682922
N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide
CID 67031357
2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-6-fluoroisoindol-1-ol
CID 91434217

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine (CID 173001681) is N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine is CCn1ncc2c(NC3CCOCC3)c(C=NO)c(C(F)(F)F)nc21.
What is the InChIKey of N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine?
The InChIKey is QLIRXOKMCIPFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/c1-2-23-14-11(7-19-23)12(21-9-3-5-25-6-4-9)10(8-20-24)13(22-14)15(16,17)18/h7-9,24H,2-6H2,1H3,(H,21,22).
What are the key properties of N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine?
N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine has a molecular weight of 357.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-4-(oxan-4-ylamino)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 173001681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).