N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C20H21BrN6OS — CID 19470180

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)Cn1nc(C)c2c(-c3cccs3)ccnc21
InChIInChI=1S/C20H21BrN6OS/c1-4-26-16(15(21)10-23-26)11-25(3)18(28)12-27-20-19(13(2)24-27)14(7-8-22-20)17-6-5-9-29-17/h5-10H,4,11-12H2,1-3H3
InChIKeyBKZRHQDVMJOAAK-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.11
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19470180) has the molecular formula C20H21BrN6OS and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
PubChem CID19470180
Molecular FormulaC20H21BrN6OS
Molecular Weight473.40 g/mol
Exact Mass472.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)Cn1nc(C)c2c(-c3cccs3)ccnc21
InChIInChI=1S/C20H21BrN6OS/c1-4-26-16(15(21)10-23-26)11-25(3)18(28)12-27-20-19(13(2)24-27)14(7-8-22-20)17-6-5-9-29-17/h5-10H,4,11-12H2,1-3H3
InChIKeyBKZRHQDVMJOAAK-UHFFFAOYSA-N
XLogP4.11
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19470180) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is CCn1ncc(Br)c1CN(C)C(=O)Cn1nc(C)c2c(-c3cccs3)ccnc21.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The InChIKey is BKZRHQDVMJOAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6OS/c1-4-26-16(15(21)10-23-26)11-25(3)18(28)12-27-20-19(13(2)24-27)14(7-8-22-20)17-6-5-9-29-17/h5-10H,4,11-12H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 473.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19470180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).