4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C22H16F2N4O2 — CID 118357418

IUPAC4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(-c2cc(C(F)F)n3nc(-c4ccc(C#N)cc4)cc3n2)cc1OC
InChIInChI=1S/C22H16F2N4O2/c1-29-19-8-7-15(9-20(19)30-2)16-10-18(22(23)24)28-21(26-16)11-17(27-28)14-5-3-13(12-25)4-6-14/h3-11,22H,1-2H3
InChIKeyVJJWAGQQVNRMDK-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.89
Rot. Bonds5

About 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 118357418) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID118357418
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(-c2cc(C(F)F)n3nc(-c4ccc(C#N)cc4)cc3n2)cc1OC
InChIInChI=1S/C22H16F2N4O2/c1-29-19-8-7-15(9-20(19)30-2)16-10-18(22(23)24)28-21(26-16)11-17(27-28)14-5-3-13(12-25)4-6-14/h3-11,22H,1-2H3
InChIKeyVJJWAGQQVNRMDK-UHFFFAOYSA-N
XLogP4.89
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 118357418) is 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is COc1ccc(-c2cc(C(F)F)n3nc(-c4ccc(C#N)cc4)cc3n2)cc1OC.
What is the InChIKey of 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is VJJWAGQQVNRMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c1-29-19-8-7-15(9-20(19)30-2)16-10-18(22(23)24)28-21(26-16)11-17(27-28)14-5-3-13(12-25)4-6-14/h3-11,22H,1-2H3.
What are the key properties of 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 406.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 118357418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).