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

C22H25F2N5 — CID 163302531

IUPAC3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1c(F)cccc1F)N1CCC(C)n2ncc(-c3[nH]ncc3[C@H](C)CC)c21
InChIInChI=1S/C22H25F2N5/c1-5-13(2)16-11-25-27-21(16)17-12-26-29-14(3)9-10-28(22(17)29)15(4)20-18(23)7-6-8-19(20)24/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,25,27)/t13-,14?/m1/s1
InChIKeyHYBAEOSHTNSAIQ-KWCCSABGSA-N
MW397.47 g/mol
LogP5.51
Rot. Bonds5

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

3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (PubChem CID 163302531) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
PubChem CID163302531
Molecular FormulaC22H25F2N5
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESC=C(c1c(F)cccc1F)N1CCC(C)n2ncc(-c3[nH]ncc3[C@H](C)CC)c21
InChIInChI=1S/C22H25F2N5/c1-5-13(2)16-11-25-27-21(16)17-12-26-29-14(3)9-10-28(22(17)29)15(4)20-18(23)7-6-8-19(20)24/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,25,27)/t13-,14?/m1/s1
InChIKeyHYBAEOSHTNSAIQ-KWCCSABGSA-N
XLogP5.51
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 ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (CID 163302531) is 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is C=C(c1c(F)cccc1F)N1CCC(C)n2ncc(-c3[nH]ncc3[C@H](C)CC)c21.
What is the InChIKey of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is HYBAEOSHTNSAIQ-KWCCSABGSA-N. The full InChI is InChI=1S/C22H25F2N5/c1-5-13(2)16-11-25-27-21(16)17-12-26-29-14(3)9-10-28(22(17)29)15(4)20-18(23)7-6-8-19(20)24/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,25,27)/t13-,14?/m1/s1.
What are the key properties of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 397.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(2,6-difluorophenyl)ethenyl]-7-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163302531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).