4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C17H24N4O2 — CID 59975380

IUPAC4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)O)cnc21
InChIInChI=1S/C17H24N4O2/c1-3-21-16-13(10-19-21)15(14(9-18-16)17(22)23)20-11(2)12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3,(H,18,20)(H,22,23)/t11-/m1/s1
InChIKeyNLRMKLZXJVGGHU-LLVKDONJSA-N
MW316.41 g/mol
LogP3.53
Rot. Bonds5

About 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 59975380) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID59975380
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)O)cnc21
InChIInChI=1S/C17H24N4O2/c1-3-21-16-13(10-19-21)15(14(9-18-16)17(22)23)20-11(2)12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3,(H,18,20)(H,22,23)/t11-/m1/s1
InChIKeyNLRMKLZXJVGGHU-LLVKDONJSA-N
XLogP3.53
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 59975380) is 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is CCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)O)cnc21.
What is the InChIKey of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is NLRMKLZXJVGGHU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-21-16-13(10-19-21)15(14(9-18-16)17(22)23)20-11(2)12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3,(H,18,20)(H,22,23)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 316.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 59975380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).