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

IUPAC4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CCCn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2)cn1
InChIInChI=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
InChIKeyBENWMQCAJPVATD-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.88
Rot. Bonds5

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 Name4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID135249334
Molecular FormulaC25H21N7
Molecular Weight419.49 g/mol
Exact Mass419.19
IUPAC Name4-[3-[4-[1-(2-cyanoethyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CCCn1cc(-c2ccc(-c3cnn4ccnc(C5=CCC(C#N)CC5)c34)cc2)cn1
InChIInChI=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
InChIKeyBENWMQCAJPVATD-UHFFFAOYSA-N
XLogP4.88
TPSA95.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).