ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C27H30BrN5O3 — CID 126743802

IUPACethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NCCCOC)nc2)c2c(C(C)C)nn(-c3cccc(Br)c3)c2n1
InChIInChI=1S/C27H30BrN5O3/c1-5-36-27(34)22-15-21(18-10-11-23(30-16-18)29-12-7-13-35-4)24-25(17(2)3)32-33(26(24)31-22)20-9-6-8-19(28)14-20/h6,8-11,14-17H,5,7,12-13H2,1-4H3,(H,29,30)
InChIKeyBRUKRZHMFSCKDK-UHFFFAOYSA-N
MW552.47 g/mol
LogP5.99
Rot. Bonds10

About ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743802) has the molecular formula C27H30BrN5O3 and a molecular weight of 552.47 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126743802
Molecular FormulaC27H30BrN5O3
Molecular Weight552.47 g/mol
Exact Mass551.15
IUPAC Nameethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(NCCCOC)nc2)c2c(C(C)C)nn(-c3cccc(Br)c3)c2n1
InChIInChI=1S/C27H30BrN5O3/c1-5-36-27(34)22-15-21(18-10-11-23(30-16-18)29-12-7-13-35-4)24-25(17(2)3)32-33(26(24)31-22)20-9-6-8-19(28)14-20/h6,8-11,14-17H,5,7,12-13H2,1-4H3,(H,29,30)
InChIKeyBRUKRZHMFSCKDK-UHFFFAOYSA-N
XLogP5.99
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743802) is ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(NCCCOC)nc2)c2c(C(C)C)nn(-c3cccc(Br)c3)c2n1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is BRUKRZHMFSCKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O3/c1-5-36-27(34)22-15-21(18-10-11-23(30-16-18)29-12-7-13-35-4)24-25(17(2)3)32-33(26(24)31-22)20-9-6-8-19(28)14-20/h6,8-11,14-17H,5,7,12-13H2,1-4H3,(H,29,30).
What are the key properties of ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 552.47 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-[6-(3-methoxypropylamino)-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).