3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile

C20H17N9 — CID 169323035

IUPAC3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3ncnc3c(-c3ccn(C4(CC#N)CC(C#N)C4)c3)n2)cn1
InChIInChI=1S/C20H17N9/c1-27-10-16(9-24-27)17-12-29-19(23-13-25-29)18(26-17)15-2-5-28(11-15)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3
InChIKeyNNSLCBDQDWRXOB-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.54
Rot. Bonds4

About 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 169323035) has the molecular formula C20H17N9 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile
PubChem CID169323035
Molecular FormulaC20H17N9
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3ncnc3c(-c3ccn(C4(CC#N)CC(C#N)C4)c3)n2)cn1
InChIInChI=1S/C20H17N9/c1-27-10-16(9-24-27)17-12-29-19(23-13-25-29)18(26-17)15-2-5-28(11-15)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3
InChIKeyNNSLCBDQDWRXOB-UHFFFAOYSA-N
XLogP2.54
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile (CID 169323035) is 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2cn3ncnc3c(-c3ccn(C4(CC#N)CC(C#N)C4)c3)n2)cn1.
What is the InChIKey of 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is NNSLCBDQDWRXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9/c1-27-10-16(9-24-27)17-12-29-19(23-13-25-29)18(26-17)15-2-5-28(11-15)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3.
What are the key properties of 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[3-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrrol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 169323035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).