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

C22H26N10O — CID 122181413

IUPAC1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIInChI=1S/C22H26N10O/c1-29(2)14-20(33)30-9-7-16(8-10-30)31-13-15(11-25-31)18-12-24-21(23)22(26-18)32-19-6-4-3-5-17(19)27-28-32/h3-6,11-13,16H,7-10,14H2,1-2H3,(H2,23,24)
InChIKeyVUJHDNKSYDQSOA-UHFFFAOYSA-N
MW446.52 g/mol
LogP1.38
Rot. Bonds5

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

1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 122181413) has the molecular formula C22H26N10O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID122181413
Molecular FormulaC22H26N10O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIInChI=1S/C22H26N10O/c1-29(2)14-20(33)30-9-7-16(8-10-30)31-13-15(11-25-31)18-12-24-21(23)22(26-18)32-19-6-4-3-5-17(19)27-28-32/h3-6,11-13,16H,7-10,14H2,1-2H3,(H2,23,24)
InChIKeyVUJHDNKSYDQSOA-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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Related Compounds

1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
1-{1-[8-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
CID 66802145
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
CID 71525988
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868
ML300-based SC inhibitor 40
CID 156027236
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-pyridin-3-yl-2-pyridinyl)propanamide
CID 86303027
Trk Inhibitor C11
CID 90645511
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 122181413) is 1-[4-[4-[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-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is VUJHDNKSYDQSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O/c1-29(2)14-20(33)30-9-7-16(8-10-30)31-13-15(11-25-31)18-12-24-21(23)22(26-18)32-19-6-4-3-5-17(19)27-28-32/h3-6,11-13,16H,7-10,14H2,1-2H3,(H2,23,24).
What are the key properties of 1-[4-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-[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-[4-[5-amino-6-(benzotriazol-1-yl)pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 122181413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).