2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H28F2N4O8 — CID 118747396

IUPAC2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc2cc(C3CCN(Cc4cccc(F)c4F)C3)[nH]n2c(=O)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H20F2N4O.C6H8O7/c1-11-12(2)22-17-8-16(23-25(17)19(11)26)13-6-7-24(9-13)10-14-4-3-5-15(20)18(14)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8,13,23H,6-7,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWRAIHRGTMBLJAU-UHFFFAOYSA-N
MW550.52 g/mol
LogP1.66
Rot. Bonds8

About 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747396) has the molecular formula C25H28F2N4O8 and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747396
Molecular FormulaC25H28F2N4O8
Molecular Weight550.52 g/mol
Exact Mass550.19
IUPAC Name2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1nc2cc(C3CCN(Cc4cccc(F)c4F)C3)[nH]n2c(=O)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H20F2N4O.C6H8O7/c1-11-12(2)22-17-8-16(23-25(17)19(11)26)13-6-7-24(9-13)10-14-4-3-5-15(20)18(14)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8,13,23H,6-7,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWRAIHRGTMBLJAU-UHFFFAOYSA-N
XLogP1.66
TPSA185.53 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747396) is 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1nc2cc(C3CCN(Cc4cccc(F)c4F)C3)[nH]n2c(=O)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is WRAIHRGTMBLJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O.C6H8O7/c1-11-12(2)22-17-8-16(23-25(17)19(11)26)13-6-7-24(9-13)10-14-4-3-5-15(20)18(14)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8,13,23H,6-7,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 550.52 g/mol, XLogP of 1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).