[7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C24H22F3N5O — CID 91139185

IUPAC[7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=CC(c2cccc(F)c2F)n2nccc2N1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22F3N5O/c1-16-15-21(19-3-2-4-20(26)23(19)27)32-22(9-10-28-32)31(16)24(33)30-13-11-29(12-14-30)18-7-5-17(25)6-8-18/h2-10,15,21H,11-14H2,1H3
InChIKeyIXYGITOYJRFWGQ-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.56
Rot. Bonds2

About [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 91139185) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID91139185
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name[7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=CC(c2cccc(F)c2F)n2nccc2N1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H22F3N5O/c1-16-15-21(19-3-2-4-20(26)23(19)27)32-22(9-10-28-32)31(16)24(33)30-13-11-29(12-14-30)18-7-5-17(25)6-8-18/h2-10,15,21H,11-14H2,1H3
InChIKeyIXYGITOYJRFWGQ-UHFFFAOYSA-N
XLogP4.56
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 91139185) is [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC1=CC(c2cccc(F)c2F)n2nccc2N1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is IXYGITOYJRFWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-16-15-21(19-3-2-4-20(26)23(19)27)32-22(9-10-28-32)31(16)24(33)30-13-11-29(12-14-30)18-7-5-17(25)6-8-18/h2-10,15,21H,11-14H2,1H3.
What are the key properties of [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 453.47 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-difluorophenyl)-5-methyl-7H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91139185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).