1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C17H20FN7O — CID 119055927

IUPAC1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCn1nc(C)c2c(C(=O)N/N=C/c3c(C)nn(C)c3F)cc(C)nc21
InChIInChI=1S/C17H20FN7O/c1-6-25-16-14(11(4)23-25)12(7-9(2)20-16)17(26)21-19-8-13-10(3)22-24(5)15(13)18/h7-8H,6H2,1-5H3,(H,21,26)/b19-8+
InChIKeyJFWWCJJBFVPKTE-UFWORHAWSA-N
MW357.39 g/mol
LogP2.01
Rot. Bonds4

About 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 119055927) has the molecular formula C17H20FN7O and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID119055927
Molecular FormulaC17H20FN7O
Molecular Weight357.39 g/mol
Exact Mass357.17
IUPAC Name1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCn1nc(C)c2c(C(=O)N/N=C/c3c(C)nn(C)c3F)cc(C)nc21
InChIInChI=1S/C17H20FN7O/c1-6-25-16-14(11(4)23-25)12(7-9(2)20-16)17(26)21-19-8-13-10(3)22-24(5)15(13)18/h7-8H,6H2,1-5H3,(H,21,26)/b19-8+
InChIKeyJFWWCJJBFVPKTE-UFWORHAWSA-N
XLogP2.01
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3,6-dimethyl-N-propylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35532740
4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 171130907
4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 171131019
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
CID 119055885
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 119055937
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 171130993
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 119055807
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
CID 119055838
N-[(4-chlorophenyl)methyl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35522172
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-nitro-1H-pyrazole-5-carboxamide
CID 171130891
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124855157
N-(2-hydroxyethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110883675

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 119055927) is 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is CCn1nc(C)c2c(C(=O)N/N=C/c3c(C)nn(C)c3F)cc(C)nc21.
What is the InChIKey of 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is JFWWCJJBFVPKTE-UFWORHAWSA-N. The full InChI is InChI=1S/C17H20FN7O/c1-6-25-16-14(11(4)23-25)12(7-9(2)20-16)17(26)21-19-8-13-10(3)22-24(5)15(13)18/h7-8H,6H2,1-5H3,(H,21,26)/b19-8+.
What are the key properties of 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 119055927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).