N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide

C20H22N8O — CID 166410065

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nn(C)c3nc(-c4cn(C)nc4C)ccc23)N=N1
InChIInChI=1S/C20H22N8O/c1-5-6-9-20(25-26-20)10-11-21-19(29)17-14-7-8-16(22-18(14)28(4)24-17)15-12-27(3)23-13(15)2/h1,7-8,12H,6,9-11H2,2-4H3,(H,21,29)
InChIKeyLVHGOMAIBKLKGF-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.37
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 166410065) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID166410065
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nn(C)c3nc(-c4cn(C)nc4C)ccc23)N=N1
InChIInChI=1S/C20H22N8O/c1-5-6-9-20(25-26-20)10-11-21-19(29)17-14-7-8-16(22-18(14)28(4)24-17)15-12-27(3)23-13(15)2/h1,7-8,12H,6,9-11H2,2-4H3,(H,21,29)
InChIKeyLVHGOMAIBKLKGF-UHFFFAOYSA-N
XLogP2.37
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide (CID 166410065) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide is C#CCCC1(CCNC(=O)c2nn(C)c3nc(-c4cn(C)nc4C)ccc23)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is LVHGOMAIBKLKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O/c1-5-6-9-20(25-26-20)10-11-21-19(29)17-14-7-8-16(22-18(14)28(4)24-17)15-12-27(3)23-13(15)2/h1,7-8,12H,6,9-11H2,2-4H3,(H,21,29).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 166410065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).