1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one

C22H21F2N5O3 — CID 159738565

IUPAC1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one
SMILESCOc1cc(-c2cnn3cc(-c4cnn(C)c4)cnc23)cc(OC)c1C(=O)CCC(F)F
InChIInChI=1S/C22H21F2N5O3/c1-28-11-15(9-26-28)14-8-25-22-16(10-27-29(22)12-14)13-6-18(31-2)21(19(7-13)32-3)17(30)4-5-20(23)24/h6-12,20H,4-5H2,1-3H3
InChIKeyNCDNEHSLTUYGIS-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.04
Rot. Bonds8

About 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one

1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one (PubChem CID 159738565) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one.

Molecular Properties

Compound Name1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one
PubChem CID159738565
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one
SMILESCOc1cc(-c2cnn3cc(-c4cnn(C)c4)cnc23)cc(OC)c1C(=O)CCC(F)F
InChIInChI=1S/C22H21F2N5O3/c1-28-11-15(9-26-28)14-8-25-22-16(10-27-29(22)12-14)13-6-18(31-2)21(19(7-13)32-3)17(30)4-5-20(23)24/h6-12,20H,4-5H2,1-3H3
InChIKeyNCDNEHSLTUYGIS-UHFFFAOYSA-N
XLogP4.04
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one?
The IUPAC name of 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one (CID 159738565) is 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one.
What is the SMILES notation for 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one?
The canonical SMILES for 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one is COc1cc(-c2cnn3cc(-c4cnn(C)c4)cnc23)cc(OC)c1C(=O)CCC(F)F.
What is the InChIKey of 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one?
The InChIKey is NCDNEHSLTUYGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-28-11-15(9-26-28)14-8-25-22-16(10-27-29(22)12-14)13-6-18(31-2)21(19(7-13)32-3)17(30)4-5-20(23)24/h6-12,20H,4-5H2,1-3H3.
What are the key properties of 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one?
1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one has a molecular weight of 441.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethoxy-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-4,4-difluorobutan-1-one is sourced from PubChem (CID 159738565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).