2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile

C21H21N7O — CID 171473596

IUPAC2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3cncc3C2)CC1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H21N7O/c22-10-18(17-2-1-3-20-19(17)12-24-25-20)15-4-6-26(7-5-15)21(29)27-8-9-28-14-23-11-16(28)13-27/h1-3,11-12,14H,4-9,13H2,(H,24,25)
InChIKeyBRHYKWQCEYNVBG-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.77
Rot. Bonds1

About 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile

2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile (PubChem CID 171473596) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
PubChem CID171473596
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3cncc3C2)CC1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H21N7O/c22-10-18(17-2-1-3-20-19(17)12-24-25-20)15-4-6-26(7-5-15)21(29)27-8-9-28-14-23-11-16(28)13-27/h1-3,11-12,14H,4-9,13H2,(H,24,25)
InChIKeyBRHYKWQCEYNVBG-UHFFFAOYSA-N
XLogP2.77
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
CID 171473587
[4-(2-hydroxyethyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 110468728
2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 171473576
2-(5-chloro-2-pyridinyl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108523
6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 91484720
[4-(4-chlorophenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166189721
[4-(3-hydroxyphenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166229211
1H-indazol-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 166207015
1H-indazol-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 166207032
7-amino-2-(1H-indazole-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 166242481
[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium
CID 166108313
[4-(2,5-dichlorophenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166328389

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
The IUPAC name of 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile (CID 171473596) is 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile.
What is the SMILES notation for 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
The canonical SMILES for 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile is N#CC(=C1CCN(C(=O)N2CCn3cncc3C2)CC1)c1cccc2[nH]ncc12.
What is the InChIKey of 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
The InChIKey is BRHYKWQCEYNVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c22-10-18(17-2-1-3-20-19(17)12-24-25-20)15-4-6-26(7-5-15)21(29)27-8-9-28-14-23-11-16(28)13-27/h1-3,11-12,14H,4-9,13H2,(H,24,25).
What are the key properties of 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile has a molecular weight of 387.45 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile is sourced from PubChem (CID 171473596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).