3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile

C23H24N6O2 — CID 73056532

IUPAC3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile
SMILESCOc1cc(CCc2cnc3[nH]c(-c4cnn(C(C)CC#N)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C23H24N6O2/c1-15(6-7-24)29-14-17(12-26-29)21-11-22-23(28-21)25-13-18(27-22)5-4-16-8-19(30-2)10-20(9-16)31-3/h8-15H,4-6H2,1-3H3,(H,25,28)
InChIKeyDZGZIBBREORTNO-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.10
Rot. Bonds8

About 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile

3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile (PubChem CID 73056532) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile
PubChem CID73056532
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile
SMILESCOc1cc(CCc2cnc3[nH]c(-c4cnn(C(C)CC#N)c4)cc3n2)cc(OC)c1
InChIInChI=1S/C23H24N6O2/c1-15(6-7-24)29-14-17(12-26-29)21-11-22-23(28-21)25-13-18(27-22)5-4-16-8-19(30-2)10-20(9-16)31-3/h8-15H,4-6H2,1-3H3,(H,25,28)
InChIKeyDZGZIBBREORTNO-UHFFFAOYSA-N
XLogP4.10
TPSA101.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile (CID 73056532) is 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile is COc1cc(CCc2cnc3[nH]c(-c4cnn(C(C)CC#N)c4)cc3n2)cc(OC)c1.
What is the InChIKey of 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is DZGZIBBREORTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15(6-7-24)29-14-17(12-26-29)21-11-22-23(28-21)25-13-18(27-22)5-4-16-8-19(30-2)10-20(9-16)31-3/h8-15H,4-6H2,1-3H3,(H,25,28).
What are the key properties of 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile?
3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 416.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 73056532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).