3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

C20H18N9+ — CID 155289125

IUPAC3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2c[n+]3[nH]ccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1
InChIInChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/p+1/t14-,20+
InChIKeyXPLZTJWZDBFWDE-LDTOLXSISA-O
MW384.43 g/mol
LogP1.95
Rot. Bonds4

About 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 155289125) has the molecular formula C20H18N9+ and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID155289125
Molecular FormulaC20H18N9+
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2c[n+]3[nH]ccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1
InChIInChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/p+1/t14-,20+
InChIKeyXPLZTJWZDBFWDE-LDTOLXSISA-O
XLogP1.95
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 155289125) is 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2c[n+]3[nH]ccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1.
What is the InChIKey of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is XPLZTJWZDBFWDE-LDTOLXSISA-O. The full InChI is InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/p+1/t14-,20+.
What are the key properties of 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 384.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-4-yl)-1H-pyrazolo[2,3-a]pyrazin-8-ium-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155289125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).