1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C22H26N10O — CID 122181414

IUPAC1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(n2ccc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIInChI=1S/C22H26N10O/c1-29(2)14-20(33)30-10-7-15(8-11-30)31-12-9-16(27-31)18-13-24-21(23)22(25-18)32-19-6-4-3-5-17(19)26-28-32/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3,(H2,23,24)
InChIKeyWGVOABWJWRCAQI-UHFFFAOYSA-N
MW446.52 g/mol
LogP1.38
Rot. Bonds5

About 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 122181414) has the molecular formula C22H26N10O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID122181414
Molecular FormulaC22H26N10O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(n2ccc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIInChI=1S/C22H26N10O/c1-29(2)14-20(33)30-10-7-15(8-11-30)31-12-9-16(27-31)18-13-24-21(23)22(25-18)32-19-6-4-3-5-17(19)26-28-32/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3,(H2,23,24)
InChIKeyWGVOABWJWRCAQI-UHFFFAOYSA-N
XLogP1.38
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 122181414) is 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(n2ccc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1.
What is the InChIKey of 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is WGVOABWJWRCAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O/c1-29(2)14-20(33)30-10-7-15(8-11-30)31-12-9-16(27-31)18-13-24-21(23)22(25-18)32-19-6-4-3-5-17(19)26-28-32/h3-6,9,12-13,15H,7-8,10-11,14H2,1-2H3,(H2,23,24).
What are the key properties of 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 446.52 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 122181414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).