8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

C27H26F2N6O3 — CID 122617233

IUPAC8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)C(c3ccccc3OC(F)F)CC5)cn2)CC1
InChIInChI=1S/C27H26F2N6O3/c1-17(36)32-10-12-33(13-11-32)27-30-15-19(16-31-27)18-6-7-21-23(14-18)35-22(8-9-34(35)25(21)37)20-4-2-3-5-24(20)38-26(28)29/h2-7,14-16,22,26H,8-13H2,1H3
InChIKeyUOJLZHQRDCVRDB-UHFFFAOYSA-N
MW520.54 g/mol
LogP3.52
Rot. Bonds5

About 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one

8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (PubChem CID 122617233) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.

Molecular Properties

Compound Name8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
PubChem CID122617233
Molecular FormulaC27H26F2N6O3
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Name8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)C(c3ccccc3OC(F)F)CC5)cn2)CC1
InChIInChI=1S/C27H26F2N6O3/c1-17(36)32-10-12-33(13-11-32)27-30-15-19(16-31-27)18-6-7-21-23(14-18)35-22(8-9-34(35)25(21)37)20-4-2-3-5-24(20)38-26(28)29/h2-7,14-16,22,26H,8-13H2,1H3
InChIKeyUOJLZHQRDCVRDB-UHFFFAOYSA-N
XLogP3.52
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The IUPAC name of 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one (CID 122617233) is 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one.
What is the SMILES notation for 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The canonical SMILES for 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n5n(c4c3)C(c3ccccc3OC(F)F)CC5)cn2)CC1.
What is the InChIKey of 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
The InChIKey is UOJLZHQRDCVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-17(36)32-10-12-33(13-11-32)27-30-15-19(16-31-27)18-6-7-21-23(14-18)35-22(8-9-34(35)25(21)37)20-4-2-3-5-24(20)38-26(28)29/h2-7,14-16,22,26H,8-13H2,1H3.
What are the key properties of 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one?
8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one has a molecular weight of 520.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one is sourced from PubChem (CID 122617233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).