N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

C18H17N7O2S — CID 55847628

IUPACN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cnn(CC(N)=O)c2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C18H17N7O2S/c1-11-5-14(18(27)23-12-6-20-24(8-12)10-16(19)26)15-7-21-25(17(15)22-11)9-13-3-2-4-28-13/h2-8H,9-10H2,1H3,(H2,19,26)(H,23,27)
InChIKeyBUOCRTRUOPYBSH-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.78
Rot. Bonds6

About N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55847628) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55847628
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC NameN-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cnn(CC(N)=O)c2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C18H17N7O2S/c1-11-5-14(18(27)23-12-6-20-24(8-12)10-16(19)26)15-7-21-25(17(15)22-11)9-13-3-2-4-28-13/h2-8H,9-10H2,1H3,(H2,19,26)(H,23,27)
InChIKeyBUOCRTRUOPYBSH-UHFFFAOYSA-N
XLogP1.78
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (CID 55847628) is N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2cnn(CC(N)=O)c2)c2cnn(Cc3cccs3)c2n1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is BUOCRTRUOPYBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-11-5-14(18(27)23-12-6-20-24(8-12)10-16(19)26)15-7-21-25(17(15)22-11)9-13-3-2-4-28-13/h2-8H,9-10H2,1H3,(H2,19,26)(H,23,27).
What are the key properties of N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 395.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55847628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).