2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile

C23H22N10 — CID 175663878

IUPAC2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile
SMILESCn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC5(CN(CC#N)C5)C4)c3)n2)n1
InChIInChI=1S/C23H22N10/c1-30-8-3-18(29-30)19-12-32-20(2-7-26-32)21(28-19)17-10-27-33(11-17)23(4-5-24)13-22(14-23)15-31(16-22)9-6-25/h2-3,7-8,10-12H,4,9,13-16H2,1H3
InChIKeyDXYCFLFDOWKKAG-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.22
Rot. Bonds5

About 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile

2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile (PubChem CID 175663878) has the molecular formula C23H22N10 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile
PubChem CID175663878
Molecular FormulaC23H22N10
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile
SMILESCn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC5(CN(CC#N)C5)C4)c3)n2)n1
InChIInChI=1S/C23H22N10/c1-30-8-3-18(29-30)19-12-32-20(2-7-26-32)21(28-19)17-10-27-33(11-17)23(4-5-24)13-22(14-23)15-31(16-22)9-6-25/h2-3,7-8,10-12H,4,9,13-16H2,1H3
InChIKeyDXYCFLFDOWKKAG-UHFFFAOYSA-N
XLogP2.22
TPSA116.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile?
The IUPAC name of 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile (CID 175663878) is 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile.
What is the SMILES notation for 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile?
The canonical SMILES for 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile is Cn1ccc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC5(CN(CC#N)C5)C4)c3)n2)n1.
What is the InChIKey of 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile?
The InChIKey is DXYCFLFDOWKKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N10/c1-30-8-3-18(29-30)19-12-32-20(2-7-26-32)21(28-19)17-10-27-33(11-17)23(4-5-24)13-22(14-23)15-31(16-22)9-6-25/h2-3,7-8,10-12H,4,9,13-16H2,1H3.
What are the key properties of 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile?
2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile has a molecular weight of 438.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile is sourced from PubChem (CID 175663878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).