3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

C22H25F2N5 — CID 163302585

IUPAC3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1c(F)cccc1F)N1CCCn2nc(C)c(-c3[nH]ncc3C(C)CC)c21
InChIInChI=1S/C22H25F2N5/c1-5-13(2)16-12-25-26-21(16)19-14(3)27-29-11-7-10-28(22(19)29)15(4)20-17(23)8-6-9-18(20)24/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,25,26)
InChIKeyYDGATOWTASASQE-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.25
Rot. Bonds5

About 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (PubChem CID 163302585) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
PubChem CID163302585
Molecular FormulaC22H25F2N5
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1c(F)cccc1F)N1CCCn2nc(C)c(-c3[nH]ncc3C(C)CC)c21
InChIInChI=1S/C22H25F2N5/c1-5-13(2)16-12-25-26-21(16)19-14(3)27-29-11-7-10-28(22(19)29)15(4)20-17(23)8-6-9-18(20)24/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,25,26)
InChIKeyYDGATOWTASASQE-UHFFFAOYSA-N
XLogP5.25
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (CID 163302585) is 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is C=C(c1c(F)cccc1F)N1CCCn2nc(C)c(-c3[nH]ncc3C(C)CC)c21.
What is the InChIKey of 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is YDGATOWTASASQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5/c1-5-13(2)16-12-25-26-21(16)19-14(3)27-29-11-7-10-28(22(19)29)15(4)20-17(23)8-6-9-18(20)24/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,25,26).
What are the key properties of 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 397.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yl-1H-pyrazol-5-yl)-4-[1-(2,6-difluorophenyl)ethenyl]-2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163302585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).