1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C18H16N4O2 — CID 46516996

IUPAC1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C#N)c12
InChIInChI=1S/C18H16N4O2/c1-11(10-19)24-18(23)14-9-15(13-7-5-4-6-8-13)20-17-16(14)12(2)21-22(17)3/h4-9,11H,1-3H3
InChIKeyXSMUCGUAPPVCND-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.01
Rot. Bonds3

About 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46516996) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46516996
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C#N)c12
InChIInChI=1S/C18H16N4O2/c1-11(10-19)24-18(23)14-9-15(13-7-5-4-6-8-13)20-17-16(14)12(2)21-22(17)3/h4-9,11H,1-3H3
InChIKeyXSMUCGUAPPVCND-UHFFFAOYSA-N
XLogP3.01
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42895584
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509296
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509396
1-cyanoethyl 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 42898574
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519413
[(1R)-1-cyanoethyl] 2-phenylquinoline-4-carboxylate
CID 7782208
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509367
[2-(diethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509351
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519459
[2-oxo-2-(pentan-2-ylamino)ethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509352
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509320
3-[(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520164

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46516996) is 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)OC(C)C#N)c12.
What is the InChIKey of 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XSMUCGUAPPVCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11(10-19)24-18(23)14-9-15(13-7-5-4-6-8-13)20-17-16(14)12(2)21-22(17)3/h4-9,11H,1-3H3.
What are the key properties of 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?
1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46516996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).