2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid

C27H27ClFN3O2 — CID 66695856

IUPAC2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid
SMILESCc1nc2cc(-c3ccccc3)nn2c(-c2ccc(F)c(Cl)c2)c1C(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C27H27ClFN3O2/c1-16-24(19(26(33)34)12-13-27(2,3)4)25(18-10-11-21(29)20(28)14-18)32-23(30-16)15-22(31-32)17-8-6-5-7-9-17/h5-11,14-15,19H,12-13H2,1-4H3,(H,33,34)
InChIKeyNYVIPTAUPZSPMC-UHFFFAOYSA-N
MW479.98 g/mol
LogP7.16
Rot. Bonds6

About 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid

2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid (PubChem CID 66695856) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid
PubChem CID66695856
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC Name2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid
SMILESCc1nc2cc(-c3ccccc3)nn2c(-c2ccc(F)c(Cl)c2)c1C(CCC(C)(C)C)C(=O)O
InChIInChI=1S/C27H27ClFN3O2/c1-16-24(19(26(33)34)12-13-27(2,3)4)25(18-10-11-21(29)20(28)14-18)32-23(30-16)15-22(31-32)17-8-6-5-7-9-17/h5-11,14-15,19H,12-13H2,1-4H3,(H,33,34)
InChIKeyNYVIPTAUPZSPMC-UHFFFAOYSA-N
XLogP7.16
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid?
The IUPAC name of 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid (CID 66695856) is 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid is Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(F)c(Cl)c2)c1C(CCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid?
The InChIKey is NYVIPTAUPZSPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-16-24(19(26(33)34)12-13-27(2,3)4)25(18-10-11-21(29)20(28)14-18)32-23(30-16)15-22(31-32)17-8-6-5-7-9-17/h5-11,14-15,19H,12-13H2,1-4H3,(H,33,34).
What are the key properties of 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid?
2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid has a molecular weight of 479.98 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chloro-4-fluorophenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 66695856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).