1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol

C20H20F3N5O2 — CID 134583779

IUPAC1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(N2CC=C3N=CC=CN32)c(-c2cc(F)ccc2OC(F)F)n1
InChIInChI=1S/C20H20F3N5O2/c1-20(2,29)12-26-11-15(27-9-6-17-24-7-3-8-28(17)27)18(25-26)14-10-13(21)4-5-16(14)30-19(22)23/h3-8,10-11,19,29H,9,12H2,1-2H3
InChIKeyBFTMITFFUMUSTB-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.54
Rot. Bonds6

About 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol

1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 134583779) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID134583779
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(N2CC=C3N=CC=CN32)c(-c2cc(F)ccc2OC(F)F)n1
InChIInChI=1S/C20H20F3N5O2/c1-20(2,29)12-26-11-15(27-9-6-17-24-7-3-8-28(17)27)18(25-26)14-10-13(21)4-5-16(14)30-19(22)23/h3-8,10-11,19,29H,9,12H2,1-2H3
InChIKeyBFTMITFFUMUSTB-UHFFFAOYSA-N
XLogP3.54
TPSA66.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
US10155727, Example 68
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US10155727, Example 67
CID 118864327
2-(7-((2S,5R)-4-(1-(2-(difluoromethoxy)-4-fluorophenyl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480392
2-(7-((2S,5R)-2,5-diethyl-4-(1-(4-fluoro-2-methoxyphenyl)ethyl)piperazin-1-yl)-4-(2-hydroxyethyl)-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636957
2-[7-[(2S,5R)-2,5-diethyl-4-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]piperazin-1-yl]-4-(2-hydroxyethyl)-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636958
2-(7-((2S,5R)-4-(1-(2-(difluoromethoxy)-4-fluorophenyl)ethyl)-2,5-diethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636971
2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636972
(2S)-1-methoxy-N-[(2-methoxyphenyl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]propan-2-amine
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1-[5-[4-(4-Fluorophenoxy)phenyl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 9927351
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(1-phenylpyrazol-3-yl)methyl]pentan-2-ol
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1-(2-Fluorophenyl)-3-(2-methoxyphenyl)pyrazole
CID 57432900

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol (CID 134583779) is 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(N2CC=C3N=CC=CN32)c(-c2cc(F)ccc2OC(F)F)n1.
What is the InChIKey of 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is BFTMITFFUMUSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-20(2,29)12-26-11-15(27-9-6-17-24-7-3-8-28(17)27)18(25-26)14-10-13(21)4-5-16(14)30-19(22)23/h3-8,10-11,19,29H,9,12H2,1-2H3.
What are the key properties of 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol?
1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 419.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(difluoromethoxy)-5-fluorophenyl]-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 134583779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).