4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

C25H21N7 — CID 135249334

About 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135249334) has the molecular formula C25H21N7 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
• PubChem CID: 135249334
• Molecular Formula: C25H21N7
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.19
• IUPAC Name: 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
• SMILES: N#CCCn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2)cn1
• InChI: InChI=1S/C25H21N7/c26-10-1-12-31-17-22(15-29-31)19-6-8-20(9-7-19)23-16-30-32-13-11-28-24(25(23)32)21-4-2-18(14-27)3-5-21/h4,6-9,11,13,15-18H,1-3,5,12H2
• InChIKey: BENWMQCAJPVATD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 95.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?

The IUPAC name of 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135249334) is 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.

What is the SMILES notation for 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?

The canonical SMILES for 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is N#CCCn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2)cn1.

What is the InChIKey of 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?

The InChIKey is BENWMQCAJPVATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7/c26-10-1-12-31-17-22(15-29-31)19-6-8-20(9-7-19)23-16-30-32-13-11-28-24(25(23)32)21-4-2-18(14-27)3-5-21/h4,6-9,11,13,15-18H,1-3,5,12H2.

What are the key properties of 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?

4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 419.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135249334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).